MMsINC Database Search


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MMsINC code: MMs01744677

Type: Neutral
Formula: C₁₆H₁₃N₃O₃

SMILES:

O=C1N(CC(=O)NCc2ccncc2)C(=O)c2c1cccc2

InChI:

InChI=1/C16H13N3O3/c20-14(18-9-11-5-7-17-8-6-11)10-19-15(21)12-3-1-2-4-13(12)16(19)22/h1-8H,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.146 kcal/mol

Physical Properties
Molecular Weight: 295.298 g/mol	logS: -2.61706	SlogP: 1.2604	Reactive groups: 0

Topological Properties
Globularity: 0.0331406	Sterimol/B1: 2.53244	Sterimol/B2: 3.30741	Sterimol/B3: 3.86589
Sterimol/B4: 4.68808	Sterimol/L: 17.1895

Surface and Volume Properties
Accessible surface: 541.26	Positive charged surface: 337.431	Negative charged surface: 203.829	Volume: 270
Hydrophobic surface: 393.859	Hydrophilic surface: 147.401

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

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Ions/Tautomers related molecules: no related molecules available.