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PUBCHEM-ZINC03923060

 MMsINC code: MMs03084653
Type: Tautomer
Formula: C17H18N4O4
SMILES:   O1C(CN(c2cc3OC=C4N(CC=N4)c3cc2)C1=O)CNC(=O)CC
InChI:   InChI=1/C17H18N4O4/c1-2-16(22)19-8-12-9-21(17(23)25-12)11-3-4-13-14(7-11)24-10-15-18-5-6-20(13)15/h3-5,7,10,12H,2,6,8-9H2,1H3,(H,19,22)/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=87.7945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.355 g/mol  logS: -3.20542  SlogP: 1.6201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030994  Sterimol/B1: 2.46808  Sterimol/B2: 3.75626  Sterimol/B3: 4.5486
  Sterimol/B4: 4.9653  Sterimol/L: 20.5236 
 
 Surface and Volume Properties
  Accessible surface: 592.393  Positive charged surface: 410.394  Negative charged surface: 181.999  Volume: 309.875
  Hydrophobic surface: 401.221  Hydrophilic surface: 191.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03084652
PUBCHEM-ZINC03923060