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PUBCHEM-ZINC00001585

 MMsINC code: MMs02625429
Type: Neutral
Formula: C7H11N3
SMILES:   n1cccnc1NC(C)C
InChI:   InChI=1/C7H11N3/c1-6(2)10-7-8-4-3-5-9-7/h3-6H,1-2H3,(H,8,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.95781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.186 g/mol  logS: -1.34036  SlogP: 1.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976512  Sterimol/B1: 2.30772  Sterimol/B2: 2.55293  Sterimol/B3: 3.88147
  Sterimol/B4: 4.22056  Sterimol/L: 11.0057 
 
 Surface and Volume Properties
  Accessible surface: 340.588  Positive charged surface: 263.117  Negative charged surface: 77.4712  Volume: 147.125
  Hydrophobic surface: 253.678  Hydrophilic surface: 86.91
 
 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.