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IBS-ZINC05451138

 MMsINC code: MMs01947893
Type: Neutral
Formula: C14H15N3O
SMILES:   O=C(NCCc1[nH]cnc1)\C=C\c1ccccc1
InChI:   InChI=1/C14H15N3O/c18-14(7-6-12-4-2-1-3-5-12)16-9-8-13-10-15-11-17-13/h1-7,10-11H,8-9H2,(H,15,17)(H,16,18)/b7-6+

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Potential Energy
Epot(MMFF94)=36.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.294 g/mol  logS: -2.62334  SlogP: 1.78177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0237155  Sterimol/B1: 3.15489  Sterimol/B2: 3.4256  Sterimol/B3: 3.75405
  Sterimol/B4: 4.4213  Sterimol/L: 18.0036 
 
 Surface and Volume Properties
  Accessible surface: 509.179  Positive charged surface: 334.915  Negative charged surface: 174.265  Volume: 246.25
  Hydrophobic surface: 407.871  Hydrophilic surface: 101.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01947894
IBS-ZINC05451138