MMsINC Database Search


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MMsINC code: MMs02817685

Type: Tautomer
Formula: C₁₈H₁₆N₄O₃

SMILES:

OC=1N(c2ncccc2N2C=1C(=O)N(CC2=O)Cc1ccccc1)C

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/h2-9,24H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.723 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -2.89508	SlogP: 1.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0919297	Sterimol/B1: 2.21973	Sterimol/B2: 3.89056	Sterimol/B3: 3.96595
Sterimol/B4: 7.45113	Sterimol/L: 15.1716

Surface and Volume Properties
Accessible surface: 543.358	Positive charged surface: 382.034	Negative charged surface: 161.325	Volume: 305.75
Hydrophobic surface: 431.512	Hydrophilic surface: 111.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02817684
PUBCHEM-ZINC01649403