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MMsINC code: MMs02817686

Type: Tautomer
Formula: C₁₈H₁₆N₄O₃

SMILES:

O=C1N(CC(=O)N2C1C(=O)N(c1ncccc12)C)Cc1ccccc1

InChI:

InChI=1/C18H16N4O3/c1-20-16-13(8-5-9-19-16)22-14(23)11-21(18(25)15(22)17(20)24)10-12-6-3-2-4-7-12/h2-9,15H,10-11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.789 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -2.76236	SlogP: 1.0684	Reactive groups: 0

Topological Properties
Globularity: 0.0648331	Sterimol/B1: 2.20771	Sterimol/B2: 3.55633	Sterimol/B3: 3.7597
Sterimol/B4: 7.33341	Sterimol/L: 15.9568

Surface and Volume Properties
Accessible surface: 545.619	Positive charged surface: 372.976	Negative charged surface: 172.643	Volume: 303.625
Hydrophobic surface: 439.166	Hydrophilic surface: 106.453

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Parent related molecule:

MMs02817684
PUBCHEM-ZINC01649403