MMsINC Database Search


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MMsINC code: MMs01286809

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1cc(ccc1)C#N)CC)C

InChI:

InChI=1/C19H16N4O2/c1-3-23-11-16(17(24)15-8-7-12(2)21-18(15)23)19(25)22-14-6-4-5-13(9-14)10-20/h4-9,11H,3H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4069 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.08928	SlogP: 2.8069	Reactive groups: 1

Topological Properties
Globularity: 0.0409823	Sterimol/B1: 2.3621	Sterimol/B2: 2.69383	Sterimol/B3: 4.64777
Sterimol/B4: 7.74977	Sterimol/L: 17.7276

Surface and Volume Properties
Accessible surface: 589.376	Positive charged surface: 351.76	Negative charged surface: 237.616	Volume: 315.5
Hydrophobic surface: 404.52	Hydrophilic surface: 184.856

Pharmacophoric Properties
Hydrogen bond donors: 1	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.