MMsINC Database Search


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MMsINC code: MMs01256857

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O(CC(=O)NC(=O)NCc1ccccc1)c1ncnc2c1cccc2

InChI:

InChI=1/C18H16N4O3/c23-16(22-18(24)19-10-13-6-2-1-3-7-13)11-25-17-14-8-4-5-9-15(14)20-12-21-17/h1-9,12H,10-11H2,(H2,19,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6659 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.66506	SlogP: 2.301	Reactive groups: 0

Topological Properties
Globularity: 0.0219815	Sterimol/B1: 3.61722	Sterimol/B2: 3.61758	Sterimol/B3: 4.42813
Sterimol/B4: 5.30335	Sterimol/L: 20.5824

Surface and Volume Properties
Accessible surface: 615.469	Positive charged surface: 380.448	Negative charged surface: 229.621	Volume: 312.125
Hydrophobic surface: 434.558	Hydrophilic surface: 180.911

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.