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AURORAFEINCHEMIE-ZINC05093385

 MMsINC code: MMs00472286
Type: Neutral
Formula: C14H17N5O
SMILES:   O=C(N\N=C\c1c2nccnc2ccc1)C(N)C(C)C
InChI:   InChI=1/C14H17N5O/c1-9(2)12(15)14(20)19-18-8-10-4-3-5-11-13(10)17-7-6-16-11/h3-9,12H,15H2,1-2H3,(H,19,20)/b18-8+/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.415 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.324 g/mol  logS: -1.49156  SlogP: 1.0632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487648  Sterimol/B1: 2.44527  Sterimol/B2: 4.48881  Sterimol/B3: 5.05283
  Sterimol/B4: 5.43884  Sterimol/L: 15.4054 
 
 Surface and Volume Properties
  Accessible surface: 518.037  Positive charged surface: 376.377  Negative charged surface: 141.659  Volume: 264.875
  Hydrophobic surface: 338.595  Hydrophilic surface: 179.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00472287
AURORAFEINCHEMIE-ZINC05093385