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PUBCHEM-ZINC06521295

 MMsINC code: MMs03779687
Type: Neutral
Formula: C10H15N5O4
SMILES:   O1C(CO)C(N=NN)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C10H15N5O4/c1-5-3-15(10(18)12-9(5)17)8-2-6(13-14-11)7(4-16)19-8/h3,6-8,16H,2,4H2,1H3,(H2,11,13)(H,12,17,18)/t6-,7+,8+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.261 g/mol  logS: -0.62079  SlogP: -0.7562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122812  Sterimol/B1: 2.54206  Sterimol/B2: 4.20248  Sterimol/B3: 4.871
  Sterimol/B4: 6.05459  Sterimol/L: 13.8164 
 
 Surface and Volume Properties
  Accessible surface: 482.02  Positive charged surface: 321.155  Negative charged surface: 160.865  Volume: 231.375
  Hydrophobic surface: 236.329  Hydrophilic surface: 245.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.