MMsINC Database Search


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MMsINC code: MMs02115351

Type: Neutral
Formula: C₁₆H₁₀N₄O

SMILES:

O=C1NC(=NC(=C1C#N)c1ccccc1)c1ncccc1

InChI:

InChI=1/C16H10N4O/c17-10-12-14(11-6-2-1-3-7-11)19-15(20-16(12)21)13-8-4-5-9-18-13/h1-9H,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1784 kcal/mol

Physical Properties
Molecular Weight: 274.283 g/mol	logS: -3.78294	SlogP: 1.89288	Reactive groups: 0

Topological Properties
Globularity: 0.0333594	Sterimol/B1: 2.82702	Sterimol/B2: 2.91519	Sterimol/B3: 3.03681
Sterimol/B4: 7.44052	Sterimol/L: 14.3947

Surface and Volume Properties
Accessible surface: 494.795	Positive charged surface: 275.255	Negative charged surface: 219.539	Volume: 256.875
Hydrophobic surface: 339.709	Hydrophilic surface: 155.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.