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LOPAC-ZINC02539813

 MMsINC code: MMs02125714
Type: Ionized
Formula: C11H14N3O+
SMILES:   O=C(N)c1cc2c([nH]cc2CC[NH3+])cc1
InChI:   InChI=1/C11H13N3O/c12-4-3-8-6-14-10-2-1-7(11(13)15)5-9(8)10/h1-2,5-6,14H,3-4,12H2,(H2,13,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.1568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.253 g/mol  logS: -1.6289  SlogP: 0.05117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431939  Sterimol/B1: 2.47306  Sterimol/B2: 3.23981  Sterimol/B3: 4.52321
  Sterimol/B4: 5.27991  Sterimol/L: 12.0857 
 
 Surface and Volume Properties
  Accessible surface: 419.483  Positive charged surface: 299.866  Negative charged surface: 115.124  Volume: 203.375
  Hydrophobic surface: 186.218  Hydrophilic surface: 233.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02125713
LOPAC-ZINC02539813