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IFLAB-ZINC02719609

 MMsINC code: MMs02001378
Type: Neutral
Formula: C11H11N6+
SMILES:   [nH+]1c2ncnc(NCc3ncccc3)c2[nH]c1
InChI:   InChI=1/C11H10N6/c1-2-4-12-8(3-1)5-13-10-9-11(15-6-14-9)17-7-16-10/h1-4,6-7H,5H2,(H2,13,14,15,16,17)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.251 g/mol  logS: -2.21795  SlogP: 1.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00488807  Sterimol/B1: 2.37934  Sterimol/B2: 2.37996  Sterimol/B3: 4.57752
  Sterimol/B4: 4.78915  Sterimol/L: 14.0934 
 
 Surface and Volume Properties
  Accessible surface: 447.04  Positive charged surface: 351.886  Negative charged surface: 95.1537  Volume: 217.5
  Hydrophobic surface: 252.015  Hydrophilic surface: 195.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02001379
IFLAB-ZINC02719609