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AURORAFEINCHEMIE-ZINC00083183

 MMsINC code: MMs00445731
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1N(C)C(=O)N(C)C(NC)=C1
InChI:   InChI=1/C7H11N3O2/c1-8-5-4-6(11)10(3)7(12)9(5)2/h4,8H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.56069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.32277  SlogP: -0.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383441  Sterimol/B1: 2.39244  Sterimol/B2: 2.46021  Sterimol/B3: 3.25041
  Sterimol/B4: 5.63088  Sterimol/L: 10.9086 
 
 Surface and Volume Properties
  Accessible surface: 345.356  Positive charged surface: 279.964  Negative charged surface: 65.3914  Volume: 157
  Hydrophobic surface: 246.679  Hydrophilic surface: 98.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.