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ASINEX-ZINC04318480

 MMsINC code: MMs00325527
Type: Neutral
Formula: C11H14N4O3
SMILES:   O1CCN(CC1)C(O\N=C(\N)/c1cccnc1)=O
InChI:   InChI=1/C11H14N4O3/c12-10(9-2-1-3-13-8-9)14-18-11(16)15-4-6-17-7-5-15/h1-3,8H,4-7H2,(H2,12,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.258 g/mol  logS: -0.9289  SlogP: 0.1707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248895  Sterimol/B1: 2.87648  Sterimol/B2: 3.13988  Sterimol/B3: 3.61144
  Sterimol/B4: 4.07975  Sterimol/L: 15.3081 
 
 Surface and Volume Properties
  Accessible surface: 467.365  Positive charged surface: 361.269  Negative charged surface: 106.096  Volume: 228.375
  Hydrophobic surface: 340.804  Hydrophilic surface: 126.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.