MMsINC Database Search


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MMsINC code: MMs01748344

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O(C)c1cc2[nH]c3c(N=CN(Cc4ccncc4)C3=O)c2cc1

InChI:

InChI=1/C17H14N4O2/c1-23-12-2-3-13-14(8-12)20-16-15(13)19-10-21(17(16)22)9-11-4-6-18-7-5-11/h2-8,10,20H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9039 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -2.9847	SlogP: 3.1537	Reactive groups: 0

Topological Properties
Globularity: 0.063152	Sterimol/B1: 3.28159	Sterimol/B2: 3.78383	Sterimol/B3: 4.03581
Sterimol/B4: 4.27372	Sterimol/L: 16.8374

Surface and Volume Properties
Accessible surface: 536.276	Positive charged surface: 374.102	Negative charged surface: 156.638	Volume: 285.875
Hydrophobic surface: 405.95	Hydrophilic surface: 130.326

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.