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MMsINC code: MMs03285596

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

OC(=O)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)C=1NCCCN=1

InChI:

InChI=1/C18H16N4O2/c23-18(24)12-4-2-11(3-5-12)17-21-14-7-6-13(10-15(14)22-17)16-19-8-1-9-20-16/h2-7,10H,1,8-9H2,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8579 kcal/mol

Physical Properties
Molecular Weight: 320.352 g/mol	logS: -5.05115	SlogP: 2.668	Reactive groups: 0

Topological Properties
Globularity: 0.00602932	Sterimol/B1: 2.88884	Sterimol/B2: 2.96164	Sterimol/B3: 3.55268
Sterimol/B4: 5.59712	Sterimol/L: 19.4443

Surface and Volume Properties
Accessible surface: 562.667	Positive charged surface: 369.137	Negative charged surface: 193.531	Volume: 299.875
Hydrophobic surface: 394.036	Hydrophilic surface: 168.631

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03285597
PUBCHEM-ZINC05491222