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ASINEX-ZINC04388804

 MMsINC code: MMs00332386
Type: Neutral
Formula: C9H13N3O
SMILES:   O=C(N)c1cccnc1NCCC
InChI:   InChI=1/C9H13N3O/c1-2-5-11-9-7(8(10)13)4-3-6-12-9/h3-4,6H,2,5H2,1H3,(H2,10,13)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.223 g/mol  logS: -1.01556  SlogP: 1.0024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225381  Sterimol/B1: 2.42973  Sterimol/B2: 2.53602  Sterimol/B3: 4.6786
  Sterimol/B4: 4.98267  Sterimol/L: 12.0975 
 
 Surface and Volume Properties
  Accessible surface: 394.914  Positive charged surface: 289.849  Negative charged surface: 105.065  Volume: 180.625
  Hydrophobic surface: 253.705  Hydrophilic surface: 141.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.