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PUBCHEM-ZINC00330406

 MMsINC code: MMs02656464
Type: Neutral
Formula: C7H11N3O2
SMILES:   O=C1N(C)C(=O)NC(N(C)C)=C1
InChI:   InChI=1/C7H11N3O2/c1-9(2)5-4-6(11)10(3)7(12)8-5/h4H,1-3H3,(H,8,12)

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Potential Energy
Epot(MMFF94)=-16.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.184 g/mol  logS: -0.55971  SlogP: -0.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043811  Sterimol/B1: 2.51568  Sterimol/B2: 2.82199  Sterimol/B3: 3.91088
  Sterimol/B4: 3.95575  Sterimol/L: 10.8401 
 
 Surface and Volume Properties
  Accessible surface: 354.289  Positive charged surface: 279.46  Negative charged surface: 74.8295  Volume: 158.375
  Hydrophobic surface: 242.475  Hydrophilic surface: 111.814
 
 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.