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NCID-ZINC01649598

 MMsINC code: MMs02289555
Type: Neutral
Formula: C10H14N4O2
SMILES:   OC(=O)C(N)Cc1ccc(NC(N)=N)cc1
InChI:   InChI=1/C10H14N4O2/c11-8(9(15)16)5-6-1-3-7(4-2-6)14-10(12)13/h1-4,8H,5,11H2,(H,15,16)(H4,12,13,14)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.8869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.248 g/mol  logS: -1.45717  SlogP: -0.05366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440383  Sterimol/B1: 2.75761  Sterimol/B2: 3.14123  Sterimol/B3: 3.24469
  Sterimol/B4: 4.18513  Sterimol/L: 14.4369 
 
 Surface and Volume Properties
  Accessible surface: 433.36  Positive charged surface: 277.307  Negative charged surface: 156.053  Volume: 204.75
  Hydrophobic surface: 157.794  Hydrophilic surface: 275.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02289556
NCID-ZINC01649598