MMsINC Database Search


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MMsINC code: MMs00523501

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O=C1N=C(N(C(C)=C1c1ccccc1)c1c2nc[nH]c2ccc1)C

InChI:

InChI=1/C19H16N4O/c1-12-17(14-7-4-3-5-8-14)19(24)22-13(2)23(12)16-10-6-9-15-18(16)21-11-20-15/h3-11H,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2673 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.89518	SlogP: 3.7591	Reactive groups: 0

Topological Properties
Globularity: 0.184753	Sterimol/B1: 2.1682	Sterimol/B2: 4.03293	Sterimol/B3: 5.54177
Sterimol/B4: 6.72484	Sterimol/L: 14.4944

Surface and Volume Properties
Accessible surface: 539.869	Positive charged surface: 329.345	Negative charged surface: 210.525	Volume: 304.125
Hydrophobic surface: 443.843	Hydrophilic surface: 96.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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.