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NCID-ZINC01721811

 MMsINC code: MMs02346427
Type: Neutral
Formula: C12H16N4O5
SMILES:   O1CC2OC(OC2C1c1[nH]nc(C(=O)N)c1C(=O)N)(C)C
InChI:   InChI=1/C12H16N4O5/c1-12(2)20-4-3-19-9(8(4)21-12)6-5(10(13)17)7(11(14)18)16-15-6/h4,8-9H,3H2,1-2H3,(H2,13,17)(H2,14,18)(H,15,16)/t4-,8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=61.0648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.283 g/mol  logS: -2.04054  SlogP: -0.7056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113813  Sterimol/B1: 3.55551  Sterimol/B2: 3.6013  Sterimol/B3: 4.29936
  Sterimol/B4: 6.01944  Sterimol/L: 14.5911 
 
 Surface and Volume Properties
  Accessible surface: 494.065  Positive charged surface: 335.086  Negative charged surface: 158.98  Volume: 254.5
  Hydrophobic surface: 181.994  Hydrophilic surface: 312.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.