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CHEMDIV-ZINC00073429

 MMsINC code: MMs00830747
Type: Neutral
Formula: C9H13N5
SMILES:   n1cnc2n(ncc2c1NC(C)C)C
InChI:   InChI=1/C9H13N5/c1-6(2)13-8-7-4-12-14(3)9(7)11-5-10-8/h4-6H,1-3H3,(H,10,11,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -1.99111  SlogP: 1.5428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615509  Sterimol/B1: 2.2121  Sterimol/B2: 4.0157  Sterimol/B3: 4.28104
  Sterimol/B4: 4.84421  Sterimol/L: 12.9195 
 
 Surface and Volume Properties
  Accessible surface: 406.505  Positive charged surface: 325.669  Negative charged surface: 75.4464  Volume: 189.75
  Hydrophobic surface: 282.597  Hydrophilic surface: 123.908
 
 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.