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CHEMBLOCK-ZINC04593522

 MMsINC code: MMs00560023
Type: Neutral
Formula: C8H12N4O4
SMILES:   O=C1NC2NC(=O)NC2N1C(CC)C(O)=O
InChI:   InChI=1/C8H12N4O4/c1-2-3(6(13)14)12-5-4(10-8(12)16)9-7(15)11-5/h3-5H,2H2,1H3,(H,10,16)(H,13,14)(H2,9,11,15)/t3-,4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=37.7684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.09609  SlogP: -1.1602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270051  Sterimol/B1: 2.15161  Sterimol/B2: 2.92537  Sterimol/B3: 4.22146
  Sterimol/B4: 6.26345  Sterimol/L: 11.2004 
 
 Surface and Volume Properties
  Accessible surface: 390.382  Positive charged surface: 254.851  Negative charged surface: 135.531  Volume: 189.625
  Hydrophobic surface: 105.398  Hydrophilic surface: 284.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00560024
CHEMBLOCK-ZINC04593522