MMsINC Database Search


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MMsINC code: MMs00289330

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)Nc1cc2nc([nH]c2cc1)-c1ncccc1)C

InChI:

InChI=1/C21H16N4O3/c1-28-21(27)14-7-5-13(6-8-14)20(26)23-15-9-10-16-18(12-15)25-19(24-16)17-4-2-3-11-22-17/h2-12H,1H3,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1859 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -5.55262	SlogP: 3.6638	Reactive groups: 0

Topological Properties
Globularity: 0.00930222	Sterimol/B1: 2.05612	Sterimol/B2: 3.68617	Sterimol/B3: 4.58216
Sterimol/B4: 5.50406	Sterimol/L: 22.492

Surface and Volume Properties
Accessible surface: 656.194	Positive charged surface: 415.208	Negative charged surface: 240.987	Volume: 343
Hydrophobic surface: 520.614	Hydrophilic surface: 135.58

Pharmacophoric Properties
Hydrogen bond donors: 3	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.