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PUBCHEM-ZINC00481104

 MMsINC code: MMs02689974
Type: Neutral
Formula: C12H17N3O6
SMILES:   O=C1NC(=O)N(C=C1C(=O)NC(OCC)=O)C(CC)CO
InChI:   InChI=1/C12H17N3O6/c1-3-7(6-16)15-5-8(9(17)13-11(15)19)10(18)14-12(20)21-4-2/h5,7,16H,3-4,6H2,1-2H3,(H,13,17,19)(H,14,18,20)/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.70724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.283 g/mol  logS: -1.607  SlogP: -0.5343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777146  Sterimol/B1: 2.43605  Sterimol/B2: 4.35134  Sterimol/B3: 4.5823
  Sterimol/B4: 6.03916  Sterimol/L: 15.8326 
 
 Surface and Volume Properties
  Accessible surface: 522.203  Positive charged surface: 360.724  Negative charged surface: 161.479  Volume: 260.375
  Hydrophobic surface: 247.455  Hydrophilic surface: 274.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.