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MAYBRIDGE-ZINC01577347

 MMsINC code: MMs02157912
Type: Neutral
Formula: C9H11N5
SMILES:   n1cnc2n(ncc2c1NCC=C)C
InChI:   InChI=1/C9H11N5/c1-3-4-10-8-7-5-13-14(2)9(7)12-6-11-8/h3,5-6H,1,4H2,2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.222 g/mol  logS: -1.83292  SlogP: 1.3204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274852  Sterimol/B1: 2.6336  Sterimol/B2: 2.81031  Sterimol/B3: 3.73752
  Sterimol/B4: 5.18608  Sterimol/L: 13.8209 
 
 Surface and Volume Properties
  Accessible surface: 408.17  Positive charged surface: 311.39  Negative charged surface: 91.2192  Volume: 186
  Hydrophobic surface: 256.884  Hydrophilic surface: 151.286
 
 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.