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CHEMDIV-ZINC02713060

MMsINC code: MMs00885196

Type: Neutral
Formula: C16H17N5O3
SMILES:   O(CC)c1ccc(NC(=O)CN2C=Nc3n(ncc3C2=O)C)cc1
InChI:   InChI=1/C16H17N5O3/c1-3-24-12-6-4-11(5-7-12)19-14(22)9-21-10-17-15-13(16(21)23)8-18-20(15)2/h4-8,10H,3,9H2,1-2H3,(H,19,22)

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Potential Energy
Epot(MMFF94)=72.7825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.344 g/mol  logS: -2.99707  SlogP: 1.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515435  Sterimol/B1: 2.55516  Sterimol/B2: 3.5088  Sterimol/B3: 4.61648
  Sterimol/B4: 5.9453  Sterimol/L: 19.3163 
 
 Surface and Volume Properties
  Accessible surface: 592.429  Positive charged surface: 415.073  Negative charged surface: 177.356  Volume: 303.125
  Hydrophobic surface: 432.046  Hydrophilic surface: 160.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.