MMsINC Database Search


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MMsINC code: MMs03914263

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

OC=1c2c(N(CC)C(=O)C=1C(=O)N\N=C\c1ncccc1)cccc2

InChI:

InChI=1/C18H16N4O3/c1-2-22-14-9-4-3-8-13(14)16(23)15(18(22)25)17(24)21-20-11-12-7-5-6-10-19-12/h3-11,23H,2H2,1H3,(H,21,24)/b20-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.536 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -3.19457	SlogP: 1.8675	Reactive groups: 0

Topological Properties
Globularity: 0.0416207	Sterimol/B1: 2.31364	Sterimol/B2: 3.30021	Sterimol/B3: 4.08874
Sterimol/B4: 8.03865	Sterimol/L: 18.3572

Surface and Volume Properties
Accessible surface: 595.924	Positive charged surface: 361.598	Negative charged surface: 234.326	Volume: 313.125
Hydrophobic surface: 417.378	Hydrophilic surface: 178.546

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.