MMsINC Database Search


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MMsINC code: MMs01012348

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N(N=Cn2c1cc1c2cccc1)CC(=O)NCc1ccccc1

InChI:

InChI=1/C19H16N4O2/c24-18(20-11-14-6-2-1-3-7-14)12-23-19(25)17-10-15-8-4-5-9-16(15)22(17)13-21-23/h1-10,13H,11-12H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5084 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.34144	SlogP: 2.4713	Reactive groups: 0

Topological Properties
Globularity: 0.0249865	Sterimol/B1: 3.12916	Sterimol/B2: 3.39939	Sterimol/B3: 4.08184
Sterimol/B4: 4.24644	Sterimol/L: 20.1153

Surface and Volume Properties
Accessible surface: 597.086	Positive charged surface: 338.582	Negative charged surface: 253.157	Volume: 314.5
Hydrophobic surface: 465.557	Hydrophilic surface: 131.529

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.