MMsINC Database Search


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MMsINC code: MMs01735510

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

o1c2c(ncnc2N2CCCCC2C)c2c1cccc2

InChI:

InChI=1/C16H17N3O/c1-11-6-4-5-9-19(11)16-15-14(17-10-18-16)12-7-2-3-8-13(12)20-15/h2-3,7-8,10-11H,4-6,9H2,1H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7996 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -4.86858	SlogP: 3.7548	Reactive groups: 0

Topological Properties
Globularity: 0.12903	Sterimol/B1: 2.35464	Sterimol/B2: 4.58519	Sterimol/B3: 5.39856
Sterimol/B4: 6.13695	Sterimol/L: 14.5554

Surface and Volume Properties
Accessible surface: 491.619	Positive charged surface: 346.572	Negative charged surface: 139.814	Volume: 262.625
Hydrophobic surface: 403.639	Hydrophilic surface: 87.98

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.