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PUBCHEM-ZINC01591021

 MMsINC code: MMs02815593
Type: Neutral
Formula: C7H10N6O2
SMILES:   OC(Cn1nc2c(ncnc2N)n1)CO
InChI:   InChI=1/C7H10N6O2/c8-6-5-7(10-3-9-6)12-13(11-5)1-4(15)2-14/h3-4,14-15H,1-2H2,(H2,8,9,10,12)/t4-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.197 g/mol  logS: -0.34509  SlogP: -1.5769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516105  Sterimol/B1: 2.42033  Sterimol/B2: 2.58765  Sterimol/B3: 3.47007
  Sterimol/B4: 5.45916  Sterimol/L: 13.1607 
 
 Surface and Volume Properties
  Accessible surface: 399.924  Positive charged surface: 298.403  Negative charged surface: 101.522  Volume: 181
  Hydrophobic surface: 117.271  Hydrophilic surface: 282.653
 
 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: no related molecules available.