MMsINC Database Search


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MMsINC code: MMs02107141

Type: Neutral
Formula: C₂₁H₁₆N₄O₂

SMILES:

O(c1ccc(cc1)-c1nn(cc1)C(=O)c1cc(ccc1)C)c1ncccn1

InChI:

InChI=1/C21H16N4O2/c1-15-4-2-5-17(14-15)20(26)25-13-10-19(24-25)16-6-8-18(9-7-16)27-21-22-11-3-12-23-21/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.177 kcal/mol

Physical Properties
Molecular Weight: 356.385 g/mol	logS: -6.02655	SlogP: 4.12932	Reactive groups: 0

Topological Properties
Globularity: 0.0314217	Sterimol/B1: 3.02025	Sterimol/B2: 3.2951	Sterimol/B3: 3.86055
Sterimol/B4: 7.44992	Sterimol/L: 19.2806

Surface and Volume Properties
Accessible surface: 624.292	Positive charged surface: 363.395	Negative charged surface: 260.897	Volume: 339.375
Hydrophobic surface: 523.115	Hydrophilic surface: 101.177

Pharmacophoric Properties
Hydrogen bond donors: 0	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.