MMsINC Database Search


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MMsINC code: MMs01507326

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)NNC(=O)c1ccccc1)CC

InChI:

InChI=1/C18H16N4O3/c1-2-22-18(25)14-11-7-6-10-13(14)15(21-22)17(24)20-19-16(23)12-8-4-3-5-9-12/h3-11H,2H2,1H3,(H,19,23)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.76 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.63763	SlogP: 1.3276	Reactive groups: 0

Topological Properties
Globularity: 0.0116234	Sterimol/B1: 2.04474	Sterimol/B2: 2.55923	Sterimol/B3: 3.42488
Sterimol/B4: 9.58416	Sterimol/L: 17.2764

Surface and Volume Properties
Accessible surface: 590.955	Positive charged surface: 332.177	Negative charged surface: 258.778	Volume: 310.125
Hydrophobic surface: 434.364	Hydrophilic surface: 156.591

Pharmacophoric Properties
Hydrogen bond donors: 2	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.