MMsINC Database Search


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MMsINC code: MMs03411822

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C1N(c2cccnc2N(c2c1cccc2)CC)CC

InChI:

InChI=1/C16H17N3O/c1-3-18-13-9-6-5-8-12(13)16(20)19(4-2)14-10-7-11-17-15(14)18/h5-11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.277 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -3.06219	SlogP: 3.2197	Reactive groups: 0

Topological Properties
Globularity: 0.4452	Sterimol/B1: 2.54953	Sterimol/B2: 4.64855	Sterimol/B3: 5.45315
Sterimol/B4: 6.61976	Sterimol/L: 11.3614

Surface and Volume Properties
Accessible surface: 474.423	Positive charged surface: 311.744	Negative charged surface: 162.679	Volume: 267.625
Hydrophobic surface: 395.758	Hydrophilic surface: 78.665

Pharmacophoric Properties
Hydrogen bond donors: 0	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.