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PUBCHEM-ZINC06621900

 MMsINC code: MMs03825506
Type: Ionized
Formula: C13H16N3O2+
SMILES:   O=C1c2n3CC([NH3+])Cc3c(c2C(=O)C(=N)C1C)C
InChI:   InChI=1/C13H15N3O2/c1-5-8-3-7(14)4-16(8)11-9(5)13(18)10(15)6(2)12(11)17/h6-7,15H,3-4,14H2,1-2H3/p+1/b15-10-/t6-,7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.29 g/mol  logS: -1.41372  SlogP: 0.26436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113821  Sterimol/B1: 1.969  Sterimol/B2: 2.95747  Sterimol/B3: 3.46178
  Sterimol/B4: 7.53336  Sterimol/L: 11.9007 
 
 Surface and Volume Properties
  Accessible surface: 451.291  Positive charged surface: 323.318  Negative charged surface: 127.973  Volume: 234.125
  Hydrophobic surface: 246.567  Hydrophilic surface: 204.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03825505
PUBCHEM-ZINC06621900