MMsINC Database Search


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MMsINC code: MMs02203452

Type: Neutral
Formula: C₁₇H₁₄N₆O₂

SMILES:

O(C)c1cc(O)c(cc1)\C=N\Nc1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C17H14N6O2/c1-25-11-7-6-10(14(24)8-11)9-18-22-17-20-16-15(21-23-17)12-4-2-3-5-13(12)19-16/h2-9,24H,1H3,(H2,19,20,22,23)/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.707 kcal/mol

Physical Properties
Molecular Weight: 334.339 g/mol	logS: -5.06264	SlogP: 2.6663	Reactive groups: 0

Topological Properties
Globularity: 0.00201555	Sterimol/B1: 2.36457	Sterimol/B2: 2.38432	Sterimol/B3: 3.41891
Sterimol/B4: 4.91541	Sterimol/L: 20.8909

Surface and Volume Properties
Accessible surface: 592.526	Positive charged surface: 384.386	Negative charged surface: 202.733	Volume: 300.75
Hydrophobic surface: 408.935	Hydrophilic surface: 183.591

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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.