MMsINC Database Search


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MMsINC code: MMs01322912

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O(CC(=O)Nc1ccc(cc1)C(=O)N)c1ncnc2c1cccc2

InChI:

InChI=1/C17H14N4O3/c18-16(23)11-5-7-12(8-6-11)21-15(22)9-24-17-13-3-1-2-4-14(13)19-10-20-17/h1-8,10H,9H2,(H2,18,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6392 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -4.74461	SlogP: 1.7462	Reactive groups: 0

Topological Properties
Globularity: 0.0118612	Sterimol/B1: 2.28781	Sterimol/B2: 2.52837	Sterimol/B3: 3.06267
Sterimol/B4: 7.32101	Sterimol/L: 18.4998

Surface and Volume Properties
Accessible surface: 568.77	Positive charged surface: 342.203	Negative charged surface: 221.377	Volume: 291.625
Hydrophobic surface: 349.252	Hydrophilic surface: 219.518

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.