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PUBCHEM-ZINC05353718

 MMsINC code: MMs03246218
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=C1N(C)C(=O)N(C)C(NC)=C1N
InChI:   InChI=1/C7H12N4O2/c1-9-5-4(8)6(12)11(3)7(13)10(5)2/h9H,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -0.07968  SlogP: -1.1426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0680633  Sterimol/B1: 2.46076  Sterimol/B2: 3.0461  Sterimol/B3: 4.42062
  Sterimol/B4: 4.76319  Sterimol/L: 10.9326 
 
 Surface and Volume Properties
  Accessible surface: 361.784  Positive charged surface: 304.977  Negative charged surface: 56.8076  Volume: 167.75
  Hydrophobic surface: 215.141  Hydrophilic surface: 146.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.