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ASINEX-ZINC00117829

 MMsINC code: MMs00077705
Type: Neutral
Formula: C16H17N5O2
SMILES:   O(CC)c1cc2c(nc(nc2C)NC=2NC(=O)C=C(N=2)C)cc1
InChI:   InChI=1/C16H17N5O2/c1-4-23-11-5-6-13-12(8-11)10(3)18-16(19-13)21-15-17-9(2)7-14(22)20-15/h5-8H,4H2,1-3H3,(H2,17,18,19,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.345 g/mol  logS: -4.6801  SlogP: 2.13842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101772  Sterimol/B1: 2.375  Sterimol/B2: 2.51301  Sterimol/B3: 3.69696
  Sterimol/B4: 7.69452  Sterimol/L: 17.243 
 
 Surface and Volume Properties
  Accessible surface: 556.055  Positive charged surface: 360.778  Negative charged surface: 189.869  Volume: 292.25
  Hydrophobic surface: 376.496  Hydrophilic surface: 179.559
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.