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NCID-ZINC01617223

MMsINC code: MMs02266446

Type: Neutral
Formula: C14H18N4O
SMILES:   O=C1N(C=Nc2ncccc12)CCN1CCCCC1
InChI:   InChI=1/C14H18N4O/c19-14-12-5-4-6-15-13(12)16-11-18(14)10-9-17-7-2-1-3-8-17/h4-6,11H,1-3,7-10H2

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Potential Energy
Epot(MMFF94)=25.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.325 g/mol  logS: -1.6869  SlogP: 1.6831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483236  Sterimol/B1: 2.67456  Sterimol/B2: 3.15859  Sterimol/B3: 3.38442
  Sterimol/B4: 4.90064  Sterimol/L: 16.2428 
 
 Surface and Volume Properties
  Accessible surface: 487.08  Positive charged surface: 370.987  Negative charged surface: 116.093  Volume: 255.125
  Hydrophobic surface: 389.992  Hydrophilic surface: 97.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02266447
NCID-ZINC01617223