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PUBCHEM-ZINC05828708

 MMsINC code: MMs03404128
Type: Neutral
Formula: C5H12N4O2
SMILES:   OC(=O)C(N)CCN=C(N)N
InChI:   InChI=1/C5H12N4O2/c6-3(4(10)11)1-2-9-5(7)8/h3H,1-2,6H2,(H,10,11)(H4,7,8,9)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.47194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.177 g/mol  logS: 0.19995  SlogP: -1.9382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115768  Sterimol/B1: 2.52689  Sterimol/B2: 3.40031  Sterimol/B3: 3.51493
  Sterimol/B4: 3.81252  Sterimol/L: 11.6075 
 
 Surface and Volume Properties
  Accessible surface: 357.614  Positive charged surface: 258.873  Negative charged surface: 98.7412  Volume: 147.75
  Hydrophobic surface: 69.1712  Hydrophilic surface: 288.4428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs03404129
PUBCHEM-ZINC05828708