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PUBCHEM-ZINC00389291

 MMsINC code: MMs02671358
Type: Neutral
Formula: C10H12N4O2
SMILES:   O(C)c1cc2c(nc(nc2N)N)cc1OC
InChI:   InChI=1/C10H12N4O2/c1-15-7-3-5-6(4-8(7)16-2)13-10(12)14-9(5)11/h3-4H,1-2H3,(H4,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.232 g/mol  logS: -2.58994  SlogP: 0.8114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166805  Sterimol/B1: 1.99348  Sterimol/B2: 2.37327  Sterimol/B3: 2.38159
  Sterimol/B4: 7.57001  Sterimol/L: 11.7371 
 
 Surface and Volume Properties
  Accessible surface: 424.74  Positive charged surface: 335.871  Negative charged surface: 82.6113  Volume: 200
  Hydrophobic surface: 224.186  Hydrophilic surface: 200.554
 
 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.