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ASINEX-ZINC02320461

 MMsINC code: MMs00268912
Type: Neutral
Formula: C13H17N5O2
SMILES:   O=C1N(C)C(=O)N(c2nc(n(c12)CC=C)NCC=C)C
InChI:   InChI=1/C13H17N5O2/c1-5-7-14-12-15-10-9(18(12)8-6-2)11(19)17(4)13(20)16(10)3/h5-6H,1-2,7-8H2,3-4H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.312 g/mol  logS: -2.07899  SlogP: 1.5752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540768  Sterimol/B1: 1.969  Sterimol/B2: 2.94543  Sterimol/B3: 3.19089
  Sterimol/B4: 8.79559  Sterimol/L: 14.959 
 
 Surface and Volume Properties
  Accessible surface: 522.672  Positive charged surface: 374.047  Negative charged surface: 148.625  Volume: 264.625
  Hydrophobic surface: 312.688  Hydrophilic surface: 209.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.