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NCID-ZINC01750736

 MMsINC code: MMs02362030
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1NC(=O)NC(NCCCCC)=C1
InChI:   InChI=1/C9H15N3O2/c1-2-3-4-5-10-7-6-8(13)12-9(14)11-7/h6H,2-5H2,1H3,(H3,10,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-36.2617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -2.09417  SlogP: 0.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217212  Sterimol/B1: 2.37559  Sterimol/B2: 2.377  Sterimol/B3: 3.89852
  Sterimol/B4: 4.28815  Sterimol/L: 14.8782 
 
 Surface and Volume Properties
  Accessible surface: 419.296  Positive charged surface: 287.871  Negative charged surface: 131.424  Volume: 191.25
  Hydrophobic surface: 221.813  Hydrophilic surface: 197.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.