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NCID-ZINC01859063

 MMsINC code: MMs02372935
Type: Neutral
Formula: C7H11N2OP
SMILES:   P(=O)(NN)(C)c1ccccc1
InChI:   InChI=1/C7H11N2OP/c1-11(10,9-8)7-5-3-2-4-6-7/h2-6H,8H2,1H3,(H,9,10)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.152 g/mol  logS: -0.99197  SlogP: -0.3871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052923  Sterimol/B1: 2.29643  Sterimol/B2: 2.54577  Sterimol/B3: 3.9697
  Sterimol/B4: 5.70088  Sterimol/L: 11.3284 
 
 Surface and Volume Properties
  Accessible surface: 363.969  Positive charged surface: 201.435  Negative charged surface: 162.534  Volume: 164
  Hydrophobic surface: 227.201  Hydrophilic surface: 136.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.