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APOLLO-ZINC02529843

 MMsINC code: MMs00052946
Type: Tautomer
Formula: C10H15N3
SMILES:   n1cccc(C)c1N1CCNCC1
InChI:   InChI=1/C10H15N3/c1-9-3-2-4-12-10(9)13-7-5-11-6-8-13/h2-4,11H,5-8H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.251 g/mol  logS: -0.44166  SlogP: 0.79962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18372  Sterimol/B1: 2.08485  Sterimol/B2: 3.55115  Sterimol/B3: 3.6132
  Sterimol/B4: 6.62265  Sterimol/L: 11.5867 
 
 Surface and Volume Properties
  Accessible surface: 384.428  Positive charged surface: 314.228  Negative charged surface: 70.1994  Volume: 186.125
  Hydrophobic surface: 338.169  Hydrophilic surface: 46.259
 
 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:


MMs00052945
APOLLO-ZINC02529843