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NCID-ZINC01602963

 MMsINC code: MMs02255709
Type: Tautomer
Formula: C9H13N3
SMILES:   n1cc(N2CCNCC2)ccc1
InChI:   InChI=1/C9H13N3/c1-2-9(8-11-3-1)12-6-4-10-5-7-12/h1-3,8,10H,4-7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: 0.03007  SlogP: 0.4912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616719  Sterimol/B1: 2.67473  Sterimol/B2: 2.7763  Sterimol/B3: 3.21237
  Sterimol/B4: 4.43829  Sterimol/L: 11.625 
 
 Surface and Volume Properties
  Accessible surface: 356.578  Positive charged surface: 295.288  Negative charged surface: 61.2897  Volume: 167.75
  Hydrophobic surface: 298.675  Hydrophilic surface: 57.903
 
 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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Parent related molecule:


MMs02255708
NCID-ZINC01602963