MMsINC Database Search


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MMsINC code: MMs01750719

Type: Neutral
Formula: C₁₆H₁₅N₃O₃

SMILES:

o1c2c(ncnc2N2CCCCC2C(O)=O)c2c1cccc2

InChI:

InChI=1/C16H15N3O3/c20-16(21)11-6-3-4-8-19(11)15-14-13(17-9-18-15)10-5-1-2-7-12(10)22-14/h1-2,5,7,9,11H,3-4,6,8H2,(H,20,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.033 kcal/mol

Physical Properties
Molecular Weight: 297.314 g/mol	logS: -4.53721	SlogP: 2.8195	Reactive groups: 0

Topological Properties
Globularity: 0.0500831	Sterimol/B1: 3.1624	Sterimol/B2: 3.23642	Sterimol/B3: 4.71772
Sterimol/B4: 5.33844	Sterimol/L: 14.3646

Surface and Volume Properties
Accessible surface: 507.28	Positive charged surface: 343.999	Negative charged surface: 157.437	Volume: 266.625
Hydrophobic surface: 368.061	Hydrophilic surface: 139.219

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.