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NCID-ZINC01654718

 MMsINC code: MMs02293406
Type: Neutral
Formula: C9H13N3O4
SMILES:   O1CC(N2C=CC(=NC2=O)N)C(O)C1CO
InChI:   InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)5-4-16-6(3-13)8(5)14/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.22 g/mol  logS: -0.39422  SlogP: -1.5865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126386  Sterimol/B1: 3.2014  Sterimol/B2: 3.30533  Sterimol/B3: 4.12055
  Sterimol/B4: 4.38175  Sterimol/L: 12.5003 
 
 Surface and Volume Properties
  Accessible surface: 405.074  Positive charged surface: 289.737  Negative charged surface: 115.337  Volume: 195
  Hydrophobic surface: 185.981  Hydrophilic surface: 219.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.