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CHEMDIV-ZINC06803106

 MMsINC code: MMs01030248
Type: Neutral
Formula: C18H17N5O3
SMILES:   o1cccc1CNC(=O)CCc1n2-c3c(cccc3)C(=O)N(c2nn1)C
InChI:   InChI=1/C18H17N5O3/c1-22-17(25)13-6-2-3-7-14(13)23-15(20-21-18(22)23)8-9-16(24)19-11-12-5-4-10-26-12/h2-7,10H,8-9,11H2,1H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=60.1037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.366 g/mol  logS: -3.9623  SlogP: 1.96567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752126  Sterimol/B1: 2.36977  Sterimol/B2: 3.10625  Sterimol/B3: 5.30345
  Sterimol/B4: 7.54466  Sterimol/L: 17.337 
 
 Surface and Volume Properties
  Accessible surface: 597.614  Positive charged surface: 352.387  Negative charged surface: 245.227  Volume: 322.625
  Hydrophobic surface: 444.224  Hydrophilic surface: 153.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.