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PUBCHEM-ZINC06380100

 MMsINC code: MMs03693662
Type: Neutral
Formula: C14H23N5O5
SMILES:   O1C(C(=O)N(CCC)C)C(NC(=O)C)C(N=C(N)N)C=C1C(O)=O
InChI:   InChI=1/C14H23N5O5/c1-4-5-19(3)12(21)11-10(17-7(2)20)8(18-14(15)16)6-9(24-11)13(22)23/h6,8,10-11H,4-5H2,1-3H3,(H,17,20)(H,22,23)(H4,15,16,18)/t8-,10+,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3431 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.368 g/mol  logS: -1.42348  SlogP: -1.6312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108188  Sterimol/B1: 3.42162  Sterimol/B2: 4.09672  Sterimol/B3: 4.32605
  Sterimol/B4: 8.74992  Sterimol/L: 14.3973 
 
 Surface and Volume Properties
  Accessible surface: 578.565  Positive charged surface: 409.304  Negative charged surface: 169.261  Volume: 309.375
  Hydrophobic surface: 269.456  Hydrophilic surface: 309.109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.