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NCID-ZINC04758208

 MMsINC code: MMs02400531
Type: Neutral
Formula: C9H12N2
SMILES:   N(N=C(C)C)c1ccccc1
InChI:   InChI=1/C9H12N2/c1-8(2)10-11-9-6-4-3-5-7-9/h3-7,11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.3955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.209 g/mol  logS: -1.55253  SlogP: 2.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161828  Sterimol/B1: 2.37369  Sterimol/B2: 2.47353  Sterimol/B3: 2.51187
  Sterimol/B4: 5.22469  Sterimol/L: 12.3105 
 
 Surface and Volume Properties
  Accessible surface: 373  Positive charged surface: 227.152  Negative charged surface: 145.848  Volume: 163.25
  Hydrophobic surface: 351.23  Hydrophilic surface: 21.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.