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APOLLO-ZINC02577019

 MMsINC code: MMs00055159
Type: Ionized
Formula: C11H17N4O+
SMILES:   O=C(Nc1cccnc1)CN1CC[NH2+]CC1
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)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.284 g/mol  logS: -0.11811  SlogP: -1.1009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721633  Sterimol/B1: 2.61454  Sterimol/B2: 2.68571  Sterimol/B3: 3.82724
  Sterimol/B4: 4.55964  Sterimol/L: 14.8695 
 
 Surface and Volume Properties
  Accessible surface: 454.887  Positive charged surface: 377.786  Negative charged surface: 77.1009  Volume: 224
  Hydrophobic surface: 337.058  Hydrophilic surface: 117.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00055158
APOLLO-ZINC02577019