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PUBCHEM-ZINC05117588

 MMsINC code: MMs03205160
Type: Neutral
Formula: C7H12N4O3
SMILES:   OCCNC(=O)Cn1ccnc1NO
InChI:   InChI=1/C7H12N4O3/c12-4-2-8-6(13)5-11-3-1-9-7(11)10-14/h1,3,12,14H,2,4-5H2,(H,8,13)(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: 0.02085  SlogP: -0.9409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775735  Sterimol/B1: 2.58975  Sterimol/B2: 2.8721  Sterimol/B3: 3.52351
  Sterimol/B4: 6.36119  Sterimol/L: 12.5139 
 
 Surface and Volume Properties
  Accessible surface: 413.858  Positive charged surface: 311.527  Negative charged surface: 102.331  Volume: 181
  Hydrophobic surface: 202.11  Hydrophilic surface: 211.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.