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NCID-ZINC01562338

 MMsINC code: MMs02224321
Type: Neutral
Formula: C9H13N5
SMILES:   n1cnc2n(cnc2c1N)CCCC
InChI:   InChI=1/C9H13N5/c1-2-3-4-14-6-13-7-8(10)11-5-12-9(7)14/h5-6H,2-4H2,1H3,(H2,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.238 g/mol  logS: -2.44229  SlogP: 1.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708547  Sterimol/B1: 2.24986  Sterimol/B2: 4.14793  Sterimol/B3: 4.17357
  Sterimol/B4: 4.93542  Sterimol/L: 13.6007 
 
 Surface and Volume Properties
  Accessible surface: 408.263  Positive charged surface: 327.503  Negative charged surface: 80.7605  Volume: 189.375
  Hydrophobic surface: 230.03  Hydrophilic surface: 178.233
 
 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.