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NCID-ZINC04964057

 MMsINC code: MMs02420724
Type: Neutral
Formula: C7H12N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1nc(nc1)N
InChI:   InChI=1/C7H12N4O4/c8-7-9-2-11(10-7)6-5(14)4(13)3(1-12)15-6/h2-6,12-14H,1H2,(H2,8,10)/t3-,4+,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=45.4756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.197 g/mol  logS: 0.2354  SlogP: -2.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878233  Sterimol/B1: 2.29607  Sterimol/B2: 3.21688  Sterimol/B3: 3.4984
  Sterimol/B4: 6.27547  Sterimol/L: 12.4355 
 
 Surface and Volume Properties
  Accessible surface: 410.655  Positive charged surface: 316.566  Negative charged surface: 94.0893  Volume: 182.125
  Hydrophobic surface: 145.518  Hydrophilic surface: 265.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02420725
NCID-ZINC04964057