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PUBCHEM-ZINC05955072

 MMsINC code: MMs03458869
Type: Neutral
Formula: C10H11N7
SMILES:   [nH]1cncc1CCNC1=NC=NC2=NC=NC12
InChI:   InChI=1/C10H11N7/c1(7-3-11-4-13-7)2-12-9-8-10(15-5-14-8)17-6-16-9/h3-6,8H,1-2H2,(H,11,13)(H,12,14,15,16,17)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.5982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.247 g/mol  logS: -1.98087  SlogP: -0.20883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772036  Sterimol/B1: 2.48488  Sterimol/B2: 4.07897  Sterimol/B3: 4.43099
  Sterimol/B4: 4.49155  Sterimol/L: 13.9364 
 
 Surface and Volume Properties
  Accessible surface: 444.027  Positive charged surface: 359.288  Negative charged surface: 84.7383  Volume: 209.75
  Hydrophobic surface: 229.893  Hydrophilic surface: 214.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs03458870
PUBCHEM-ZINC05955072