MMsINC Database Search


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MMsINC code: MMs02661484

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(c1ccc(N)cc1)c1cc2nc([nH]c2cc1)-c1cc(N)ccc1

InChI:

InChI=1/C19H16N4O/c20-13-4-6-15(7-5-13)24-16-8-9-17-18(11-16)23-19(22-17)12-2-1-3-14(21)10-12/h1-11H,20-21H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5255 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.71471	SlogP: 4.1866	Reactive groups: 0

Topological Properties
Globularity: 0.0438144	Sterimol/B1: 2.6231	Sterimol/B2: 4.30183	Sterimol/B3: 5.00309
Sterimol/B4: 5.23134	Sterimol/L: 17.3513

Surface and Volume Properties
Accessible surface: 576.5	Positive charged surface: 351.677	Negative charged surface: 224.823	Volume: 303.5
Hydrophobic surface: 420.694	Hydrophilic surface: 155.806

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.