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NCID-ZINC05086322

 MMsINC code: MMs02439342
Type: Neutral
Formula: C10H16N5+
SMILES:   [nH+]1c2ncnc(NCCC(C)C)c2[nH]c1
InChI:   InChI=1/C10H15N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h5-7H,3-4H2,1-2H3,(H2,11,12,13,14,15)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.74925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.273 g/mol  logS: -3.11469  SlogP: 1.23  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327844  Sterimol/B1: 2.40129  Sterimol/B2: 2.89026  Sterimol/B3: 3.61521
  Sterimol/B4: 6.01159  Sterimol/L: 14.2681 
 
 Surface and Volume Properties
  Accessible surface: 445.247  Positive charged surface: 372.296  Negative charged surface: 72.9509  Volume: 210.875
  Hydrophobic surface: 215.121  Hydrophilic surface: 230.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs02439343
NCID-ZINC05086322