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PUBCHEM-ZINC05848793

 MMsINC code: MMs03415436
Type: Neutral
Formula: C9H15N3O3
SMILES:   O1C(CCC1N1C=CC(NC1=O)N)CO
InChI:   InChI=1/C9H15N3O3/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6-8,13H,1-2,5,10H2,(H,11,14)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.74298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.237 g/mol  logS: 0.13495  SlogP: -0.6925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129574  Sterimol/B1: 2.27441  Sterimol/B2: 2.95654  Sterimol/B3: 4.32552
  Sterimol/B4: 4.35018  Sterimol/L: 12.5555 
 
 Surface and Volume Properties
  Accessible surface: 413.886  Positive charged surface: 308.618  Negative charged surface: 105.268  Volume: 194.875
  Hydrophobic surface: 222.546  Hydrophilic surface: 191.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.