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NCID-ZINC05460198

 MMsINC code: MMs02463690
Type: Neutral
Formula: C7H12N4O2
SMILES:   O=[N+]([O-])c1nc(n(C)c1N(C)C)C
InChI:   InChI=1/C7H12N4O2/c1-5-8-6(11(12)13)7(9(2)3)10(5)4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.199 g/mol  logS: -1.21556  SlogP: 1.06192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198183  Sterimol/B1: 3.50571  Sterimol/B2: 3.63169  Sterimol/B3: 3.70988
  Sterimol/B4: 5.9625  Sterimol/L: 10.0107 
 
 Surface and Volume Properties
  Accessible surface: 372.458  Positive charged surface: 257.724  Negative charged surface: 114.734  Volume: 170
  Hydrophobic surface: 265.302  Hydrophilic surface: 107.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.