MMsINC Database Search


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MMsINC code: MMs03932456

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O=C/1N(N=C(C)\C\1=C/1\c2c(NC\1=O)cccc2)c1ccccc1

InChI:

InChI=1/C18H13N3O2/c1-11-15(16-13-9-5-6-10-14(13)19-17(16)22)18(23)21(20-11)12-7-3-2-4-8-12/h2-10H,1H3,(H,19,22)/b16-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.224 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.81905	SlogP: 2.815	Reactive groups: 0

Topological Properties
Globularity: 0.0158928	Sterimol/B1: 2.16843	Sterimol/B2: 2.23032	Sterimol/B3: 3.38182
Sterimol/B4: 7.16084	Sterimol/L: 16.6658

Surface and Volume Properties
Accessible surface: 513.867	Positive charged surface: 283.918	Negative charged surface: 229.949	Volume: 282.125
Hydrophobic surface: 399.246	Hydrophilic surface: 114.621

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.