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IFLAB-ZINC04250866

 MMsINC code: MMs02030929
Type: Neutral
Formula: C20H21N5O4
SMILES:   O=C1N(C)C(=O)N(c2nc3n(c12)C(C)=C(N3c1ccc(cc1)C(OCC)=O)C)C
InChI:   InChI=1/C20H21N5O4/c1-6-29-18(27)13-7-9-14(10-8-13)24-11(2)12(3)25-15-16(21-19(24)25)22(4)20(28)23(5)17(15)26/h7-10H,6H2,1-5H3

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Potential Energy
Epot(MMFF94)=66.2435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.419 g/mol  logS: -4.55076  SlogP: 3.0617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393576  Sterimol/B1: 2.3675  Sterimol/B2: 5.14559  Sterimol/B3: 5.29828
  Sterimol/B4: 6.46726  Sterimol/L: 19.914 
 
 Surface and Volume Properties
  Accessible surface: 669.038  Positive charged surface: 465.237  Negative charged surface: 203.8  Volume: 365.375
  Hydrophobic surface: 511.488  Hydrophilic surface: 157.55
 
 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.