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ENAMINE-ZINC03239297

 MMsINC code: MMs01323775
Type: Neutral
Formula: C10H13N5
SMILES:   n1c(cc(nc1-n1nc(cc1N)C)C)C
InChI:   InChI=1/C10H13N5/c1-6-4-7(2)13-10(12-6)15-9(11)5-8(3)14-15/h4-5H,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -2.0157  SlogP: 1.16976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184898  Sterimol/B1: 2.46899  Sterimol/B2: 2.51211  Sterimol/B3: 2.51392
  Sterimol/B4: 7.16172  Sterimol/L: 12.4367 
 
 Surface and Volume Properties
  Accessible surface: 434.732  Positive charged surface: 281.647  Negative charged surface: 153.086  Volume: 203.5
  Hydrophobic surface: 350.834  Hydrophilic surface: 83.898
 
 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.