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MMsINC code: MMs03395061

Type: Neutral
Formula: C₁₆H₁₄N₆O₂

SMILES:

OC(=O)c1ccc(NC=2N=C(N)C(=N)N(N=2)c2ccccc2)cc1

InChI:

InChI=1/C16H14N6O2/c17-13-14(18)22(12-4-2-1-3-5-12)21-16(20-13)19-11-8-6-10(7-9-11)15(23)24/h1-9,18H,(H,23,24)(H3,17,19,20,21)/b18-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.042 kcal/mol

Physical Properties
Molecular Weight: 322.328 g/mol	logS: -4.43239	SlogP: 1.92237	Reactive groups: 0

Topological Properties
Globularity: 0.0366054	Sterimol/B1: 2.35223	Sterimol/B2: 3.48058	Sterimol/B3: 3.93105
Sterimol/B4: 6.06227	Sterimol/L: 17.6376

Surface and Volume Properties
Accessible surface: 555.434	Positive charged surface: 327.741	Negative charged surface: 227.692	Volume: 289.5
Hydrophobic surface: 309.078	Hydrophilic surface: 246.356

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03395062
PUBCHEM-ZINC05814133