MMsINC Database Search


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MMsINC code: MMs02146170

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N(Cc2ccccc2N)C(=O)N(c2nc[nH]c12)c1ccccc1C

InChI:

InChI=1/C19H17N5O2/c1-12-6-2-5-9-15(12)24-17-16(21-11-22-17)18(25)23(19(24)26)10-13-7-3-4-8-14(13)20/h2-9,11H,10,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0123 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.26743	SlogP: 3.48082	Reactive groups: 0

Topological Properties
Globularity: 0.210042	Sterimol/B1: 2.6399	Sterimol/B2: 2.99274	Sterimol/B3: 5.728
Sterimol/B4: 7.13405	Sterimol/L: 14.5409

Surface and Volume Properties
Accessible surface: 558.151	Positive charged surface: 348.641	Negative charged surface: 209.51	Volume: 320.5
Hydrophobic surface: 403.264	Hydrophilic surface: 154.887

Pharmacophoric Properties
Hydrogen bond donors: 3	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.