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NCID-ZINC05801225

 MMsINC code: MMs02497841
Type: Neutral
Formula: C15H18N4O
SMILES:   O=C1NC(=NC(N)=C1C(CCc1ccccc1)C=C)N
InChI:   InChI=1/C15H18N4O/c1-2-11(9-8-10-6-4-3-5-7-10)12-13(16)18-15(17)19-14(12)20/h2-7,11H,1,8-9H2,(H5,16,17,18,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=3.12001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.336 g/mol  logS: -4.20717  SlogP: 1.03617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163539  Sterimol/B1: 2.15462  Sterimol/B2: 2.84859  Sterimol/B3: 5.14179
  Sterimol/B4: 7.34351  Sterimol/L: 14.8691 
 
 Surface and Volume Properties
  Accessible surface: 515.982  Positive charged surface: 331.248  Negative charged surface: 184.733  Volume: 267.875
  Hydrophobic surface: 270.213  Hydrophilic surface: 245.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.