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PUBCHEM-ZINC03781889

 MMsINC code: MMs03075935
Type: Neutral
Formula: C10H14N6O2
SMILES:   O1C(CCC1n1c2nc(nc(N)c2nc1)N)CO
InChI:   InChI=1/C10H14N6O2/c11-8-7-9(15-10(12)14-8)16(4-13-7)6-2-1-5(3-17)18-6/h4-6,17H,1-3H2,(H4,11,12,14,15)/t5-,6+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.262 g/mol  logS: -2.09392  SlogP: -0.2439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607434  Sterimol/B1: 2.71236  Sterimol/B2: 3.27741  Sterimol/B3: 3.38728
  Sterimol/B4: 6.18766  Sterimol/L: 13.6315 
 
 Surface and Volume Properties
  Accessible surface: 462.288  Positive charged surface: 365.211  Negative charged surface: 97.0768  Volume: 222.625
  Hydrophobic surface: 195.06  Hydrophilic surface: 267.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.