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PUBCHEM-ZINC05131938

 MMsINC code: MMs03206870
Type: Neutral
Formula: C6H14N4O3
SMILES:   OC(CC(N)C(O)=O)CN=C(N)N
InChI:   InChI=1/C6H14N4O3/c7-4(5(12)13)1-3(11)2-10-6(8)9/h3-4,11H,1-2,7H2,(H,12,13)(H4,8,9,10)/t3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=12.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.203 g/mol  logS: 0.40249  SlogP: -2.5773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656554  Sterimol/B1: 2.88652  Sterimol/B2: 3.46354  Sterimol/B3: 3.5757
  Sterimol/B4: 3.83448  Sterimol/L: 12.8873 
 
 Surface and Volume Properties
  Accessible surface: 392.804  Positive charged surface: 291.606  Negative charged surface: 101.198  Volume: 173
  Hydrophobic surface: 80.1746  Hydrophilic surface: 312.6294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs03206871
PUBCHEM-ZINC05131938