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CHEMDIV-ZINC06751582

 MMsINC code: MMs01014591
Type: Ionized
Formula: C19H20N5O2-
SMILES:   O=C([O-])C1CCCN(C1)c1nnc(c2c1nn(c2C)-c1ccccc1)C
InChI:   InChI=1/C19H21N5O2/c1-12-16-13(2)24(15-8-4-3-5-9-15)22-17(16)18(21-20-12)23-10-6-7-14(11-23)19(25)26/h3-5,8-9,14H,6-7,10-11H2,1-2H3,(H,25,26)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=93.2938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -3.55075  SlogP: 1.39864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0350419  Sterimol/B1: 2.36594  Sterimol/B2: 3.08242  Sterimol/B3: 3.26137
  Sterimol/B4: 10.4507  Sterimol/L: 15.9856 
 
 Surface and Volume Properties
  Accessible surface: 591.535  Positive charged surface: 344.417  Negative charged surface: 241.441  Volume: 333.125
  Hydrophobic surface: 445.65  Hydrophilic surface: 145.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs01014590
CHEMDIV-ZINC06751582