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CHEMBLOCK-ZINC00053391

 MMsINC code: MMs00490219
Type: Neutral
Formula: C9H14N4O4
SMILES:   O=C1N(C2N(CCC(O)=O)C(=O)NC2N1C)C
InChI:   InChI=1/C9H14N4O4/c1-11-6-7(12(2)9(11)17)13(8(16)10-6)4-3-5(14)15/h6-7H,3-4H2,1-2H3,(H,10,16)(H,14,15)/t6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=31.5218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.235 g/mol  logS: 0.76295  SlogP: -0.8643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108111  Sterimol/B1: 2.75745  Sterimol/B2: 3.87847  Sterimol/B3: 4.23573
  Sterimol/B4: 5.20173  Sterimol/L: 12.8658 
 
 Surface and Volume Properties
  Accessible surface: 426.199  Positive charged surface: 308.236  Negative charged surface: 117.963  Volume: 209.875
  Hydrophobic surface: 215.444  Hydrophilic surface: 210.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00490220
CHEMBLOCK-ZINC00053391