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NCID-ZINC05208878

 MMsINC code: MMs02449337
Type: Neutral
Formula: C14H21N5O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc(NCCCC)c2nc1
InChI:   InChI=1/C14H21N5O4/c1-2-3-4-15-12-9-13(17-6-16-12)19(7-18-9)14-11(22)10(21)8(5-20)23-14/h6-8,10-11,14,20-22H,2-5H2,1H3,(H,15,16,17)/t8-,10+,11+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.353 g/mol  logS: -2.08246  SlogP: -0.2547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321014  Sterimol/B1: 3.08863  Sterimol/B2: 3.50189  Sterimol/B3: 3.51118
  Sterimol/B4: 6.63615  Sterimol/L: 17.9483 
 
 Surface and Volume Properties
  Accessible surface: 571.843  Positive charged surface: 450.818  Negative charged surface: 121.025  Volume: 294.75
  Hydrophobic surface: 303.567  Hydrophilic surface: 268.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02449338
NCID-ZINC05208878