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IFLAB-ZINC03866540

 MMsINC code: MMs02005978
Type: Neutral
Formula: C11H11N5O2
SMILES:   O=C(Nc1ccncc1)c1nc[nH]c1C(=O)NC
InChI:   InChI=1/C11H11N5O2/c1-12-10(17)8-9(15-6-14-8)11(18)16-7-2-4-13-5-3-7/h2-6H,1H3,(H,12,17)(H,14,15)(H,13,16,18)

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Potential Energy
Epot(MMFF94)=46.7558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -1.15292  SlogP: 0.4166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246653  Sterimol/B1: 2.11026  Sterimol/B2: 2.43479  Sterimol/B3: 3.0415
  Sterimol/B4: 7.71701  Sterimol/L: 14.4134 
 
 Surface and Volume Properties
  Accessible surface: 459.034  Positive charged surface: 363.573  Negative charged surface: 95.4617  Volume: 220.625
  Hydrophobic surface: 324.186  Hydrophilic surface: 134.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.