MMsINC Database Search


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MMsINC code: MMs03189774

Type: Neutral
Formula: C₁₆H₁₅N₃

SMILES:

n1c2c(cccc2)c(cc1NCc1ccncc1)C

InChI:

InChI=1/C16H15N3/c1-12-10-16(18-11-13-6-8-17-9-7-13)19-15-5-3-2-4-14(12)15/h2-10H,11H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.349 kcal/mol

Physical Properties
Molecular Weight: 249.317 g/mol	logS: -3.06482	SlogP: 3.81672	Reactive groups: 0

Topological Properties
Globularity: 0.0550612	Sterimol/B1: 2.15235	Sterimol/B2: 3.62102	Sterimol/B3: 3.62453
Sterimol/B4: 7.41853	Sterimol/L: 15.6096

Surface and Volume Properties
Accessible surface: 495.018	Positive charged surface: 323.775	Negative charged surface: 165.932	Volume: 255.125
Hydrophobic surface: 427.521	Hydrophilic surface: 67.497

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.