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ENAMINE-ZINC04863521

 MMsINC code: MMs01558207
Type: Ionized
Formula: C9H13N2O+
SMILES:   O=C1NC2=C(C=C1)C([NH3+])CCC2
InChI:   InChI=1/C9H12N2O/c10-7-2-1-3-8-6(7)4-5-9(12)11-8/h4-5,7H,1-3,10H2,(H,11,12)/p+1/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.216 g/mol  logS: -1.1  SlogP: -0.2791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110436  Sterimol/B1: 2.65106  Sterimol/B2: 2.80156  Sterimol/B3: 3.14684
  Sterimol/B4: 5.75915  Sterimol/L: 10.5506 
 
 Surface and Volume Properties
  Accessible surface: 354.403  Positive charged surface: 255.831  Negative charged surface: 98.5717  Volume: 165.125
  Hydrophobic surface: 218.032  Hydrophilic surface: 136.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01558206
ENAMINE-ZINC04863521