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PUBCHEM-ZINC03872217

MMsINC code: MMs03081071

Type: Neutral
Formula: C11H11N5O2
SMILES:   O=C/1N=C(N\C\1=C/1\CCNC(=O)c2[nH]ccc\12)N
InChI:   InChI=1/C11H11N5O2/c12-11-15-8(10(18)16-11)6-2-4-14-9(17)7-5(6)1-3-13-7/h1,3,13H,2,4H2,(H,14,17)(H3,12,15,16,18)/b8-6+

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Potential Energy
Epot(MMFF94)=31.7709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.242 g/mol  logS: -1.46313  SlogP: -0.6962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145892  Sterimol/B1: 2.61399  Sterimol/B2: 2.71627  Sterimol/B3: 5.28678
  Sterimol/B4: 6.57355  Sterimol/L: 12.1157 
 
 Surface and Volume Properties
  Accessible surface: 424.723  Positive charged surface: 282.187  Negative charged surface: 142.537  Volume: 212.875
  Hydrophobic surface: 138.656  Hydrophilic surface: 286.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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: no related molecules available.