MMsINC Database Search


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MMsINC code: MMs00454008

Type: Neutral
Formula: C₁₈H₁₆N₄O

SMILES:

O=C1N(c2c(-c3nn(Nc4ccccc4)c(c13)C)cccc2)C

InChI:

InChI=1/C18H16N4O/c1-12-16-17(20-22(12)19-13-8-4-3-5-9-13)14-10-6-7-11-15(14)21(2)18(16)23/h3-11,19H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.62 kcal/mol

Physical Properties
Molecular Weight: 304.353 g/mol	logS: -4.16315	SlogP: 3.32372	Reactive groups: 0

Topological Properties
Globularity: 0.0195549	Sterimol/B1: 1.98358	Sterimol/B2: 2.65546	Sterimol/B3: 2.78969
Sterimol/B4: 9.33922	Sterimol/L: 14.9866

Surface and Volume Properties
Accessible surface: 533.586	Positive charged surface: 323.855	Negative charged surface: 209.731	Volume: 293
Hydrophobic surface: 468.156	Hydrophilic surface: 65.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.