MMsINC Database Search


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MMsINC code: MMs00796333

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O=C(C)c1ccc(NC(=O)c2ncn(n2)-c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.221 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -3.81533	SlogP: 2.7222	Reactive groups: 0

Topological Properties
Globularity: 0.00928709	Sterimol/B1: 2.5308	Sterimol/B2: 3.10372	Sterimol/B3: 4.07992
Sterimol/B4: 4.19851	Sterimol/L: 19.8519

Surface and Volume Properties
Accessible surface: 563.23	Positive charged surface: 307.015	Negative charged surface: 256.215	Volume: 289.75
Hydrophobic surface: 434.938	Hydrophilic surface: 128.292

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.