MMsINC Database Search


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MMsINC code: MMs03215477

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1c2c(ncc1-c1ccccc1)ccc(NC)c2C

InChI:

InChI=1/C16H15N3/c1-11-13(17-2)8-9-14-16(11)19-15(10-18-14)12-6-4-3-5-7-12/h3-10,17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9843 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.03619	SlogP: 3.64692	Reactive groups: 0

Topological Properties
Globularity: 0.0068969	Sterimol/B1: 2.17798	Sterimol/B2: 2.34955	Sterimol/B3: 2.50458
Sterimol/B4: 6.80697	Sterimol/L: 15.7813

Surface and Volume Properties
Accessible surface: 475.58	Positive charged surface: 314.854	Negative charged surface: 156.11	Volume: 255
Hydrophobic surface: 422.672	Hydrophilic surface: 52.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.