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CHEMBLOCK-ZINC04653578

 MMsINC code: MMs00567845
Type: Neutral
Formula: C11H12N4O3
SMILES:   O(CC(OCC)=O)c1ccc(cc1)-c1[nH]nnn1
InChI:   InChI=1/C11H12N4O3/c1-2-17-10(16)7-18-9-5-3-8(4-6-9)11-12-14-15-13-11/h3-6H,2,7H2,1H3,(H,12,13,14,15)

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Potential Energy
Epot(MMFF94)=53.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.242 g/mol  logS: -2.80688  SlogP: 0.8086  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00848111  Sterimol/B1: 2.3756  Sterimol/B2: 2.37716  Sterimol/B3: 2.72055
  Sterimol/B4: 5.17404  Sterimol/L: 17.6245 
 
 Surface and Volume Properties
  Accessible surface: 479.53  Positive charged surface: 265.463  Negative charged surface: 180.475  Volume: 224.125
  Hydrophobic surface: 325.906  Hydrophilic surface: 153.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00567846
CHEMBLOCK-ZINC04653578