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NCID-ZINC05048203

 MMsINC code: MMs02432554
Type: Tautomer
Formula: C10H13N5
SMILES:   [nH]1c2ncnc(NCCC(C)=C)c2nc1
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -2.60166  SlogP: 1.731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605295  Sterimol/B1: 2.17691  Sterimol/B2: 4.18326  Sterimol/B3: 4.67869
  Sterimol/B4: 4.79881  Sterimol/L: 13.7435 
 
 Surface and Volume Properties
  Accessible surface: 435.522  Positive charged surface: 330.224  Negative charged surface: 105.299  Volume: 202
  Hydrophobic surface: 260.917  Hydrophilic surface: 174.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs02432553
NCID-ZINC05048203