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PUBCHEM-ZINC03873261

 MMsINC code: MMs03081808
Type: Neutral
Formula: C14H16N4O4
SMILES:   O=C1c2n3CC(N)Cc3c(c2C(=O)C(=N)C1C)COC(=O)N
InChI:   InChI=1/C14H16N4O4/c1-5-10(16)13(20)9-7(4-22-14(17)21)8-2-6(15)3-18(8)11(9)12(5)19/h5-6,16H,2-4,15H2,1H3,(H2,17,21)/b16-10-/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.306 g/mol  logS: -1.60658  SlogP: 0.53444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149768  Sterimol/B1: 2.40433  Sterimol/B2: 4.40824  Sterimol/B3: 4.58682
  Sterimol/B4: 6.22809  Sterimol/L: 12.3387 
 
 Surface and Volume Properties
  Accessible surface: 522.462  Positive charged surface: 352.258  Negative charged surface: 170.204  Volume: 268.125
  Hydrophobic surface: 189.315  Hydrophilic surface: 333.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03081809
PUBCHEM-ZINC03873261