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IBS-ZINC06645439

 MMsINC code: MMs01958861
Type: Ionized
Formula: C7H14N4O+2
SMILES:   O=C(NCCc1[nH+]c[nH]c1)C[NH3+]
InChI:   InChI=1/C7H12N4O/c8-3-7(12)10-2-1-6-4-9-5-11-6/h4-5H,1-3,8H2,(H,9,11)(H,10,12)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.8124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.216 g/mol  logS: 0.0078  SlogP: -2.27063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631031  Sterimol/B1: 2.49252  Sterimol/B2: 2.95415  Sterimol/B3: 3.47092
  Sterimol/B4: 4.3747  Sterimol/L: 13.7769 
 
 Surface and Volume Properties
  Accessible surface: 403.604  Positive charged surface: 371.186  Negative charged surface: 32.4181  Volume: 170.25
  Hydrophobic surface: 159.703  Hydrophilic surface: 243.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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:


MMs01958860
IBS-ZINC06645439