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NCID-ZINC01734381

 MMsINC code: MMs02356742
Type: Neutral
Formula: C7H10N2O2
SMILES:   O=C1NC(=O)NC=C1C(C)C
InChI:   InChI=1/C7H10N2O2/c1-4(2)5-3-8-7(11)9-6(5)10/h3-4H,1-2H3,(H2,8,9,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.9346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.169 g/mol  logS: -1.46044  SlogP: 0.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203111  Sterimol/B1: 2.37329  Sterimol/B2: 3.663  Sterimol/B3: 3.88201
  Sterimol/B4: 4.87591  Sterimol/L: 10.2916 
 
 Surface and Volume Properties
  Accessible surface: 325.59  Positive charged surface: 205.226  Negative charged surface: 120.363  Volume: 143.125
  Hydrophobic surface: 143.546  Hydrophilic surface: 182.044
 
 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.