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PUBCHEM-ZINC06380736

 MMsINC code: MMs03694707
Type: Neutral
Formula: C11H13N5O4
SMILES:   O=C1NC=2NC(=NC(=O)C=2N=C1C(OCC)=O)N(C)C
InChI:   InChI=1/C11H13N5O4/c1-4-20-10(19)6-9(18)13-7-5(12-6)8(17)15-11(14-7)16(2)3/h4H2,1-3H3,(H2,13,14,15,17,18)

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Potential Energy
Epot(MMFF94)=60.0115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.256 g/mol  logS: -2.30505  SlogP: -1.6632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113585  Sterimol/B1: 2.51275  Sterimol/B2: 2.51278  Sterimol/B3: 2.88357
  Sterimol/B4: 6.47949  Sterimol/L: 16.0817 
 
 Surface and Volume Properties
  Accessible surface: 501.572  Positive charged surface: 371.317  Negative charged surface: 130.255  Volume: 241.25
  Hydrophobic surface: 263.287  Hydrophilic surface: 238.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.