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NCID-ZINC05048203

 MMsINC code: MMs02432553
Type: Neutral
Formula: C10H14N5+
SMILES:   [nH+]1c2ncnc(NCCC(C)=C)c2[nH]c1
InChI:   InChI=1/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h5-6H,1,3-4H2,2H3,(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)=15.6212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.257 g/mol  logS: -2.57727  SlogP: 1.1501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528352  Sterimol/B1: 2.43783  Sterimol/B2: 4.3096  Sterimol/B3: 4.40672
  Sterimol/B4: 4.47345  Sterimol/L: 13.9319 
 
 Surface and Volume Properties
  Accessible surface: 441.916  Positive charged surface: 344.71  Negative charged surface: 97.206  Volume: 206.5
  Hydrophobic surface: 211.017  Hydrophilic surface: 230.899
 
 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


MMs02432554
NCID-ZINC05048203