MMsINC Database Search


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MMsINC code: MMs01606224

Type: Neutral
Formula: C₁₅H₁₁N₃O₂

SMILES:

O=C1NC=C(C=C1)C(=O)Nc1c2c(nccc2)ccc1

InChI:

InChI=1/C15H11N3O2/c19-14-7-6-10(9-17-14)15(20)18-13-5-1-4-12-11(13)3-2-8-16-12/h1-9H,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2536 kcal/mol

Physical Properties
Molecular Weight: 265.272 g/mol	logS: -3.2849	SlogP: 1.7432	Reactive groups: 0

Topological Properties
Globularity: 0.0129045	Sterimol/B1: 2.22309	Sterimol/B2: 2.5509	Sterimol/B3: 2.88958
Sterimol/B4: 7.43171	Sterimol/L: 14.907

Surface and Volume Properties
Accessible surface: 471.999	Positive charged surface: 257.335	Negative charged surface: 209.128	Volume: 244.625
Hydrophobic surface: 339.753	Hydrophilic surface: 132.246

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.