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APOLLO-ZINC02577019

 MMsINC code: MMs00055158
Type: Neutral
Formula: C11H16N4O
SMILES:   O=C(Nc1cccnc1)CN1CCNCC1
InChI:   InChI=1/C11H16N4O/c16-11(9-15-6-4-12-5-7-15)14-10-2-1-3-13-8-10/h1-3,8,12H,4-7,9H2,(H,14,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.276 g/mol  logS: -0.1425  SlogP: -0.0747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626204  Sterimol/B1: 2.36023  Sterimol/B2: 2.42309  Sterimol/B3: 3.97725
  Sterimol/B4: 4.81665  Sterimol/L: 14.4438 
 
 Surface and Volume Properties
  Accessible surface: 447.472  Positive charged surface: 376.445  Negative charged surface: 71.0269  Volume: 217
  Hydrophobic surface: 361.039  Hydrophilic surface: 86.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs00055159
APOLLO-ZINC02577019