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NCID-ZINC01722932

 MMsINC code: MMs02347279
Type: Neutral
Formula: C9H15N3O2
SMILES:   O=C1NC(=O)NC=C1CNCCCC
InChI:   InChI=1/C9H15N3O2/c1-2-3-4-10-5-7-6-11-9(14)12-8(7)13/h6,10H,2-5H2,1H3,(H2,11,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-23.4449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.238 g/mol  logS: -1.23378  SlogP: 0.0994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692703  Sterimol/B1: 2.33191  Sterimol/B2: 3.6115  Sterimol/B3: 3.90098
  Sterimol/B4: 4.2141  Sterimol/L: 15.0131 
 
 Surface and Volume Properties
  Accessible surface: 423.522  Positive charged surface: 296.421  Negative charged surface: 127.101  Volume: 193
  Hydrophobic surface: 228.217  Hydrophilic surface: 195.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02347280
NCID-ZINC01722932