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PUBCHEM-ZINC06521324

 MMsINC code: MMs03779721
Type: Neutral
Formula: C12H18N4O5
SMILES:   O1C(CO)C(NC(=O)CN)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C12H18N4O5/c1-6-4-16(12(20)15-11(6)19)10-2-7(8(5-17)21-10)14-9(18)3-13/h4,7-8,10,17H,2-3,5,13H2,1H3,(H,14,18)(H,15,19,20)/t7-,8+,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.299 g/mol  logS: -0.35938  SlogP: -2.0072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110187  Sterimol/B1: 2.61457  Sterimol/B2: 3.47761  Sterimol/B3: 5.02554
  Sterimol/B4: 7.27682  Sterimol/L: 15.1203 
 
 Surface and Volume Properties
  Accessible surface: 524.532  Positive charged surface: 368.473  Negative charged surface: 156.059  Volume: 260.875
  Hydrophobic surface: 256.857  Hydrophilic surface: 267.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03779722
PUBCHEM-ZINC06521324