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LOPAC-ZINC01566904

 MMsINC code: MMs02125518
Type: Neutral
Formula: C10H13N5
SMILES:   n1cnc2n(cnc2c1N)C1CCCC1
InChI:   InChI=1/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -2.35401  SlogP: 1.6191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911102  Sterimol/B1: 2.51451  Sterimol/B2: 3.26119  Sterimol/B3: 3.57195
  Sterimol/B4: 5.67997  Sterimol/L: 12.4761 
 
 Surface and Volume Properties
  Accessible surface: 402.808  Positive charged surface: 315.077  Negative charged surface: 87.7317  Volume: 194.5
  Hydrophobic surface: 244.639  Hydrophilic surface: 158.169
 
 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.