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APOLLO-ZINC02529844

 MMsINC code: MMs00052949
Type: Tautomer
Formula: C10H15N3
SMILES:   n1ccc(cc1N1CCNCC1)C
InChI:   InChI=1/C10H15N3/c1-9-2-3-12-10(8-9)13-6-4-11-5-7-13/h2-3,8,11H,4-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.251 g/mol  logS: -0.75511  SlogP: 0.79962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537488  Sterimol/B1: 2.49491  Sterimol/B2: 2.75333  Sterimol/B3: 3.29467
  Sterimol/B4: 5.76034  Sterimol/L: 12.0446 
 
 Surface and Volume Properties
  Accessible surface: 394.368  Positive charged surface: 324.242  Negative charged surface: 70.1264  Volume: 187.5
  Hydrophobic surface: 339.739  Hydrophilic surface: 54.629
 
 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:


MMs00052948
APOLLO-ZINC02529844