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MMsINC code: MMs01929692

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1N(C=Nc2c1cccc2)C(CC)C(=O)Nc1cccnc1

InChI:

InChI=1/C17H16N4O2/c1-2-15(16(22)20-12-6-5-9-18-10-12)21-11-19-14-8-4-3-7-13(14)17(21)23/h3-11,15H,2H2,1H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8538 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.24901	SlogP: 2.6145	Reactive groups: 0

Topological Properties
Globularity: 0.0797091	Sterimol/B1: 2.34922	Sterimol/B2: 3.50312	Sterimol/B3: 4.11078
Sterimol/B4: 8.30412	Sterimol/L: 16.1057

Surface and Volume Properties
Accessible surface: 542.437	Positive charged surface: 347.894	Negative charged surface: 194.543	Volume: 290.5
Hydrophobic surface: 425.49	Hydrophilic surface: 116.947

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.