MMsINC Database Search


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MMsINC code: MMs01899318

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

O=C1N(\N=C\c2ccc(cc2)C)C=Nc2c1[nH]c1c2cccc1

InChI:

InChI=1/C18H14N4O/c1-12-6-8-13(9-7-12)10-20-22-11-19-16-14-4-2-3-5-15(14)21-17(16)18(22)23/h2-11,21H,1H3/b20-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8968 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -4.90562	SlogP: 3.62602	Reactive groups: 0

Topological Properties
Globularity: 0.00207377	Sterimol/B1: 2.28912	Sterimol/B2: 2.52682	Sterimol/B3: 3.64202
Sterimol/B4: 4.38696	Sterimol/L: 19.2359

Surface and Volume Properties
Accessible surface: 556.635	Positive charged surface: 314.568	Negative charged surface: 236.254	Volume: 288.625
Hydrophobic surface: 424.804	Hydrophilic surface: 131.831

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.