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PUBCHEM-ZINC06524862

 MMsINC code: MMs03782909
Type: Neutral
Formula: C10H15N3O3
SMILES:   O1C(CCCC1N1C=CC(=NC1=O)N)CO
InChI:   InChI=1/C10H15N3O3/c11-8-4-5-13(10(15)12-8)9-3-1-2-7(6-14)16-9/h4-5,7,9,14H,1-3,6H2,(H2,11,12,15)/t7-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.248 g/mol  logS: -1.0828  SlogP: 0.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121188  Sterimol/B1: 2.73482  Sterimol/B2: 4.34199  Sterimol/B3: 4.61416
  Sterimol/B4: 4.92065  Sterimol/L: 12.8084 
 
 Surface and Volume Properties
  Accessible surface: 424.699  Positive charged surface: 304.944  Negative charged surface: 119.755  Volume: 206.5
  Hydrophobic surface: 244.392  Hydrophilic surface: 180.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.