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NCID-ZINC01664128

 MMsINC code: MMs02300445
Type: Neutral
Formula: C10H13N3O
SMILES:   OCCNCc1[nH]c2c(n1)cccc2
InChI:   InChI=1/C10H13N3O/c14-6-5-11-7-10-12-8-3-1-2-4-9(8)13-10/h1-4,11,14H,5-7H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.234 g/mol  logS: -1.17436  SlogP: 0.9112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700957  Sterimol/B1: 2.48825  Sterimol/B2: 3.32662  Sterimol/B3: 4.1524
  Sterimol/B4: 4.19942  Sterimol/L: 13.8728 
 
 Surface and Volume Properties
  Accessible surface: 426.728  Positive charged surface: 298.627  Negative charged surface: 128.101  Volume: 189
  Hydrophobic surface: 304.242  Hydrophilic surface: 122.486
 
 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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Ions/Tautomers related molecules


MMs02300446
NCID-ZINC01664128