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PUBCHEM-ZINC05594775

 MMsINC code: MMs03317934
Type: Neutral
Formula: C10H15N7O2
SMILES:   OC1C(N)C(CC1n1nnc2c1ncnc2N)CO
InChI:   InChI=1/C10H15N7O2/c11-6-4(2-18)1-5(8(6)19)17-10-7(15-16-17)9(12)13-3-14-10/h3-6,8,18-19H,1-2,11H2,(H2,12,13,14)/t4-,5+,6-,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.277 g/mol  logS: -0.46339  SlogP: -1.8595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112096  Sterimol/B1: 2.31073  Sterimol/B2: 2.87771  Sterimol/B3: 4.80718
  Sterimol/B4: 5.68646  Sterimol/L: 13.8589 
 
 Surface and Volume Properties
  Accessible surface: 462.636  Positive charged surface: 351.604  Negative charged surface: 111.032  Volume: 231.25
  Hydrophobic surface: 155.523  Hydrophilic surface: 307.113
 
 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


MMs03317935
PUBCHEM-ZINC05594775