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NCID-ZINC01632429

 MMsINC code: MMs02276965
Type: Neutral
Formula: C8H8N4O3
SMILES:   O=C1NC=2N(C)C(=O)NC(=O)C=2N=C1C
InChI:   InChI=1/C8H8N4O3/c1-3-6(13)10-5-4(9-3)7(14)11-8(15)12(5)2/h1-2H3,(H,10,13)(H,11,14,15)

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Potential Energy
Epot(MMFF94)=35.1723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.177 g/mol  logS: -1.48226  SlogP: -1.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219165  Sterimol/B1: 2.51204  Sterimol/B2: 2.51357  Sterimol/B3: 4.18608
  Sterimol/B4: 4.82501  Sterimol/L: 11.2473 
 
 Surface and Volume Properties
  Accessible surface: 369.727  Positive charged surface: 238.432  Negative charged surface: 131.295  Volume: 170.375
  Hydrophobic surface: 160.453  Hydrophilic surface: 209.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.