MMsINC Database Search


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MMsINC code: MMs02703420

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C(NCC(=O)NCc1[nH]c2c(n1)cccc2)c1ccccc1

InChI:

InChI=1/C17H16N4O2/c22-16(11-19-17(23)12-6-2-1-3-7-12)18-10-15-20-13-8-4-5-9-14(13)21-15/h1-9H,10-11H2,(H,18,22)(H,19,23)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6871 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.723	SlogP: 1.8755	Reactive groups: 0

Topological Properties
Globularity: 0.0273032	Sterimol/B1: 3.40995	Sterimol/B2: 3.87353	Sterimol/B3: 3.89108
Sterimol/B4: 4.37524	Sterimol/L: 20.1654

Surface and Volume Properties
Accessible surface: 586.042	Positive charged surface: 344.399	Negative charged surface: 241.643	Volume: 292.75
Hydrophobic surface: 433.517	Hydrophilic surface: 152.525

Pharmacophoric Properties
Hydrogen bond donors: 4	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.