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MMsINC code: MMs03206514

Type: Neutral
Formula: C₁₈H₁₆N₄O₂

SMILES:

OC(=O)c1ccccc1-c1[nH]c2c(n1)cc(cc2)C=1NCCCN=1

InChI:

InChI=1/C18H16N4O2/c23-18(24)13-5-2-1-4-12(13)17-21-14-7-6-11(10-15(14)22-17)16-19-8-3-9-20-16/h1-2,4-7,10H,3,8-9H2,(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)=55.9608 kcal/mol

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

Topological Properties
Globularity: 0.0118813	Sterimol/B1: 2.68072	Sterimol/B2: 3.26369	Sterimol/B3: 3.98954
Sterimol/B4: 5.66312	Sterimol/L: 17.7076

Surface and Volume Properties
Accessible surface: 555.234	Positive charged surface: 362.741	Negative charged surface: 192.493	Volume: 300.125
Hydrophobic surface: 408.731	Hydrophilic surface: 146.503

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

MMs03206515
PUBCHEM-ZINC05130953