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PUBCHEM-ZINC00026545

 MMsINC code: MMs02627001
Type: Neutral
Formula: C12H16N4O5
SMILES:   O=C1NC(=O)NC(CO)C1(CC=1NC(=O)NC(=O)C=1C)C
InChI:   InChI=1/C12H16N4O5/c1-5-6(13-10(20)15-8(5)18)3-12(2)7(4-17)14-11(21)16-9(12)19/h7,17H,3-4H2,1-2H3,(H2,13,15,18,20)(H2,14,16,19,21)/t7-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=12.9114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.283 g/mol  logS: -0.91637  SlogP: -1.3035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22757  Sterimol/B1: 2.15286  Sterimol/B2: 3.85954  Sterimol/B3: 4.10268
  Sterimol/B4: 6.88719  Sterimol/L: 11.9175 
 
 Surface and Volume Properties
  Accessible surface: 449.089  Positive charged surface: 269.071  Negative charged surface: 180.018  Volume: 246.375
  Hydrophobic surface: 136.673  Hydrophilic surface: 312.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.