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ACROSORGANICS-ZINC00406912

 MMsINC code: MMs00007809
Type: Neutral
Formula: C7H10N2O
SMILES:   O(C)c1ccc(N)cc1N
InChI:   InChI=1/C7H10N2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.17 g/mol  logS: -0.87702  SlogP: 0.8596  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0154  Sterimol/B1: 2.37321  Sterimol/B2: 2.37591  Sterimol/B3: 3.34675
  Sterimol/B4: 5.17843  Sterimol/L: 10.7845 
 
 Surface and Volume Properties
  Accessible surface: 329.644  Positive charged surface: 252.616  Negative charged surface: 77.0274  Volume: 140.25
  Hydrophobic surface: 205.049  Hydrophilic surface: 124.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.