MMsINC Database Search


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MMsINC code: MMs03007939

Type: Neutral
Formula: C₂₁H₁₆N₄O

SMILES:

O=C(Nc1ncc(cc1)C)c1cc(nc2c1cccc2)-c1ncccc1

InChI:

InChI=1/C21H16N4O/c1-14-9-10-20(23-13-14)25-21(26)16-12-19(18-8-4-5-11-22-18)24-17-7-3-2-6-15(16)17/h2-13H,1H3,(H,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3485 kcal/mol

Physical Properties
Molecular Weight: 340.386 g/mol	logS: -4.26284	SlogP: 4.25252	Reactive groups: 0

Topological Properties
Globularity: 0.00273891	Sterimol/B1: 2.06112	Sterimol/B2: 2.48812	Sterimol/B3: 5.45671
Sterimol/B4: 7.65962	Sterimol/L: 17.3801

Surface and Volume Properties
Accessible surface: 609.349	Positive charged surface: 375.239	Negative charged surface: 228.869	Volume: 329.25
Hydrophobic surface: 531.217	Hydrophilic surface: 78.132

Pharmacophoric Properties
Hydrogen bond donors: 1	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.