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PUBCHEM-ZINC06080315

MMsINC code: MMs03533035

Type: Neutral
Formula: C14H16N4O4
SMILES:   O=C1CC(=O)C(NNc2ncccc2)=CC1CC(N)C(O)=O
InChI:   InChI=1/C14H16N4O4/c15-9(14(21)22)5-8-6-10(12(20)7-11(8)19)17-18-13-3-1-2-4-16-13/h1-4,6,8-9,17H,5,7,15H2,(H,16,18)(H,21,22)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=79.5058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -0.66046  SlogP: -0.1579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870622  Sterimol/B1: 3.02746  Sterimol/B2: 3.1097  Sterimol/B3: 4.5384
  Sterimol/B4: 7.18099  Sterimol/L: 14.4536 
 
 Surface and Volume Properties
  Accessible surface: 533.593  Positive charged surface: 319.358  Negative charged surface: 214.236  Volume: 273
  Hydrophobic surface: 261.731  Hydrophilic surface: 271.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03533036
PUBCHEM-ZINC06080315