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IBS-ZINC05210013

 MMsINC code: MMs01931426
Type: Neutral
Formula: C9H10N4O6
SMILES:   O=C1NC(=O)NC(=O)C1=CNCC(=O)NCC(O)=O
InChI:   InChI=1/C9H10N4O6/c14-5(11-3-6(15)16)2-10-1-4-7(17)12-9(19)13-8(4)18/h1,10H,2-3H2,(H,11,14)(H,15,16)(H2,12,13,17,18,19)

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Potential Energy
Epot(MMFF94)=10.2187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.201 g/mol  logS: -0.7453  SlogP: -2.9733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00740519  Sterimol/B1: 2.45567  Sterimol/B2: 2.61051  Sterimol/B3: 3.18166
  Sterimol/B4: 4.82669  Sterimol/L: 17.0041 
 
 Surface and Volume Properties
  Accessible surface: 464.503  Positive charged surface: 279.376  Negative charged surface: 185.127  Volume: 213.25
  Hydrophobic surface: 105.341  Hydrophilic surface: 359.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs01931427
IBS-ZINC05210013