MMsINC Database Search


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MMsINC code: MMs00289331

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)Nc1cc2nc([nH]c2cc1)-c1cccnc1)C

InChI:

InChI=1/C21H16N4O3/c1-28-21(27)14-6-4-13(5-7-14)20(26)23-16-8-9-17-18(11-16)25-19(24-17)15-3-2-10-22-12-15/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)=100.321 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -5.58382	SlogP: 3.6638	Reactive groups: 0

Topological Properties
Globularity: 0.00951325	Sterimol/B1: 2.05574	Sterimol/B2: 3.68457	Sterimol/B3: 4.62726
Sterimol/B4: 5.44789	Sterimol/L: 22.5001

Surface and Volume Properties
Accessible surface: 648.464	Positive charged surface: 421.066	Negative charged surface: 227.399	Volume: 343.5
Hydrophobic surface: 518.956	Hydrophilic surface: 129.508

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.