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VITASM-ZINC04814562

 MMsINC code: MMs03966085
Type: Neutral
Formula: C17H18N4O2
SMILES:   O=C1N(C)C(=O)N=C2N(C=C(N=C12)c1ccc(cc1)CC)CC
InChI:   InChI=1/C17H18N4O2/c1-4-11-6-8-12(9-7-11)13-10-21(5-2)15-14(18-13)16(22)20(3)17(23)19-15/h6-10H,4-5H2,1-3H3

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Potential Energy
Epot(MMFF94)=64.3317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.357 g/mol  logS: -4.40791  SlogP: 2.31437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314651  Sterimol/B1: 2.09585  Sterimol/B2: 3.60391  Sterimol/B3: 4.61117
  Sterimol/B4: 6.42896  Sterimol/L: 16.6004 
 
 Surface and Volume Properties
  Accessible surface: 555.462  Positive charged surface: 366.326  Negative charged surface: 189.136  Volume: 296.625
  Hydrophobic surface: 394.195  Hydrophilic surface: 161.267
 
 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: no related molecules available.