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IBS-ZINC00130101

 MMsINC code: MMs01730432
Type: Neutral
Formula: C10H16N7+
SMILES:   [NH+]1(CCN(CC1)c1[nH]c2ncnc(N)c2n1)C
InChI:   InChI=1/C10H15N7/c1-16-2-4-17(5-3-16)10-14-7-8(11)12-6-13-9(7)15-10/h6H,2-5H2,1H3,(H3,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.287 g/mol  logS: -2.05557  SlogP: -1.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07482  Sterimol/B1: 2.432  Sterimol/B2: 3.68219  Sterimol/B3: 4.44793
  Sterimol/B4: 4.77559  Sterimol/L: 13.7482 
 
 Surface and Volume Properties
  Accessible surface: 453.393  Positive charged surface: 402.86  Negative charged surface: 50.5326  Volume: 224.625
  Hydrophobic surface: 206.857  Hydrophilic surface: 246.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs01730433
IBS-ZINC00130101