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ENAMINE-ZINC03166250

 MMsINC code: MMs01292701
Type: Neutral
Formula: C12H11N5O3
SMILES:   Oc1ccc(cc1)\C=N\NC(=O)C1=NNC(=O)C(N)=C1
InChI:   InChI=1/C12H11N5O3/c13-9-5-10(15-17-11(9)19)12(20)16-14-6-7-1-3-8(18)4-2-7/h1-6,18H,(H2,13,15)(H,16,20)(H,17,19)/b14-6+

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Potential Energy
Epot(MMFF94)=111.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.252 g/mol  logS: -2.53048  SlogP: -0.8293  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00103343  Sterimol/B1: 2.1408  Sterimol/B2: 2.16796  Sterimol/B3: 2.68317
  Sterimol/B4: 5.26477  Sterimol/L: 17.4465 
 
 Surface and Volume Properties
  Accessible surface: 494.535  Positive charged surface: 297.174  Negative charged surface: 197.361  Volume: 237.125
  Hydrophobic surface: 204.754  Hydrophilic surface: 289.781
 
 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


MMs01292702
ENAMINE-ZINC03166250