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PUBCHEM-ZINC00481078

 MMsINC code: MMs02689953
Type: Neutral
Formula: C12H18N4O5
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCC)=O)CCN(C)C
InChI:   InChI=1/C12H18N4O5/c1-4-21-12(20)14-10(18)8-7-16(6-5-15(2)3)11(19)13-9(8)17/h7H,4-6H2,1-3H3,(H,13,17,19)(H,14,18,20)

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Potential Energy
Epot(MMFF94)=-4.51977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.299 g/mol  logS: -1.17845  SlogP: -0.7436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0302034  Sterimol/B1: 2.81419  Sterimol/B2: 3.77417  Sterimol/B3: 4.01229
  Sterimol/B4: 5.03526  Sterimol/L: 18.4216 
 
 Surface and Volume Properties
  Accessible surface: 546.518  Positive charged surface: 407.248  Negative charged surface: 139.27  Volume: 266.25
  Hydrophobic surface: 324.872  Hydrophilic surface: 221.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02689954
PUBCHEM-ZINC00481078