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PUBCHEM-ZINC05888586

MMsINC code: MMs03430436

Type: Neutral
Formula: C11H16N4O3
SMILES:   O1C(CN(CC1C)c1nc(cnc1)C(=O)NO)C
InChI:   InChI=1/C11H16N4O3/c1-7-5-15(6-8(2)18-7)10-4-12-3-9(13-10)11(16)14-17/h3-4,7-8,17H,5-6H2,1-2H3,(H,14,16)/t7-,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.274 g/mol  logS: -0.2616  SlogP: 0.2092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598031  Sterimol/B1: 1.969  Sterimol/B2: 2.82112  Sterimol/B3: 3.35922
  Sterimol/B4: 7.7915  Sterimol/L: 12.9756 
 
 Surface and Volume Properties
  Accessible surface: 466.666  Positive charged surface: 338.838  Negative charged surface: 127.828  Volume: 232.25
  Hydrophobic surface: 250.488  Hydrophilic surface: 216.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.