MMsINC Database Search


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MMsINC code: MMs00884513

Type: Neutral
Formula: C₁₇H₁₄N₄O₃

SMILES:

O(C)c1cc2-c3n(nc(n3)-c3ccccc3)C(=O)Nc2cc1OC

InChI:

InChI=1/C17H14N4O3/c1-23-13-8-11-12(9-14(13)24-2)18-17(22)21-16(11)19-15(20-21)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.333 kcal/mol

Physical Properties
Molecular Weight: 322.324 g/mol	logS: -5.75636	SlogP: 3.0229	Reactive groups: 0

Topological Properties
Globularity: 0.00496781	Sterimol/B1: 2.37403	Sterimol/B2: 2.3853	Sterimol/B3: 2.45786
Sterimol/B4: 9.4098	Sterimol/L: 17.6198

Surface and Volume Properties
Accessible surface: 565.109	Positive charged surface: 379.952	Negative charged surface: 185.158	Volume: 291.375
Hydrophobic surface: 440.178	Hydrophilic surface: 124.931

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.