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MMsINC code: MMs02117125

Type: Neutral
Formula: C₁₆H₁₄N₄O

SMILES:

Oc1n[nH]c(-c2ccccc2)c1\C=N/Cc1ncccc1

InChI:

InChI=1/C16H14N4O/c21-16-14(11-17-10-13-8-4-5-9-18-13)15(19-20-16)12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,19,20,21)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10488e+08 kcal/mol

Physical Properties
Molecular Weight: 278.315 g/mol	logS: -2.92897	SlogP: 3.0628	Reactive groups: 0

Topological Properties
Globularity: 0.114786	Sterimol/B1: 2.37372	Sterimol/B2: 3.65572	Sterimol/B3: 3.77532
Sterimol/B4: 7.52081	Sterimol/L: 14.6558

Surface and Volume Properties
Accessible surface: 535.243	Positive charged surface: 332.619	Negative charged surface: 202.623	Volume: 268.875
Hydrophobic surface: 384.395	Hydrophilic surface: 150.848

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02117126
KEYORGANICS-ZINC04024853