MMsINC Database Search


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MMsINC code: MMs02107128

Type: Neutral
Formula: C₂₁H₁₆N₄O₃

SMILES:

O(c1ccc(cc1)-c1nn(cc1)C(=O)c1ccc(OC)cc1)c1ncccn1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.123 kcal/mol

Physical Properties
Molecular Weight: 372.384 g/mol	logS: -5.60301	SlogP: 3.8295	Reactive groups: 0

Topological Properties
Globularity: 0.0381483	Sterimol/B1: 2.45084	Sterimol/B2: 2.80312	Sterimol/B3: 4.50744
Sterimol/B4: 10.1768	Sterimol/L: 18.3135

Surface and Volume Properties
Accessible surface: 643.227	Positive charged surface: 399.065	Negative charged surface: 244.163	Volume: 346.875
Hydrophobic surface: 527.862	Hydrophilic surface: 115.365

Pharmacophoric Properties
Hydrogen bond donors: 0	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.