MMsINC Database Search


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MMsINC code: MMs02098975

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc(ncc1)-c1cccnc1

InChI:

InChI=1/C17H14N4O2/c1-23-14-6-4-12(5-7-14)17(22)21-15-8-10-19-16(20-15)13-3-2-9-18-11-13/h2-11H,1H3,(H,19,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9265 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -4.04689	SlogP: 2.7995	Reactive groups: 0

Topological Properties
Globularity: 0.00239617	Sterimol/B1: 2.35552	Sterimol/B2: 2.39262	Sterimol/B3: 4.53393
Sterimol/B4: 5.75625	Sterimol/L: 18.6337

Surface and Volume Properties
Accessible surface: 550.967	Positive charged surface: 383.341	Negative charged surface: 162.212	Volume: 288.625
Hydrophobic surface: 463.384	Hydrophilic surface: 87.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.