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NCID-ZINC00010465

 MMsINC code: MMs02212959
Type: Neutral
Formula: C12H12N4O2
SMILES:   O1c2cc(ccc2OC1)Cc1cnc(nc1N)N
InChI:   InChI=1/C12H12N4O2/c13-11-8(5-15-12(14)16-11)3-7-1-2-9-10(4-7)18-6-17-9/h1-2,4-5H,3,6H2,(H4,13,14,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.40053  SlogP: 0.96047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13883  Sterimol/B1: 2.4077  Sterimol/B2: 3.68468  Sterimol/B3: 3.78677
  Sterimol/B4: 6.02075  Sterimol/L: 13.6881 
 
 Surface and Volume Properties
  Accessible surface: 441.511  Positive charged surface: 319.46  Negative charged surface: 122.051  Volume: 219.125
  Hydrophobic surface: 219.354  Hydrophilic surface: 222.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.