MMsINC Database Search


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MMsINC code: MMs03000781

Type: Neutral
Formula: C₁₇H₁₅N₃

SMILES:

n1c(cc(nc1-c1ccccc1)NC)-c1ccccc1

InChI:

InChI=1/C17H15N3/c1-18-16-12-15(13-8-4-2-5-9-13)19-17(20-16)14-10-6-3-7-11-14/h2-12H,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3477 kcal/mol

Physical Properties
Molecular Weight: 261.328 g/mol	logS: -5.4763	SlogP: 3.8523	Reactive groups: 0

Topological Properties
Globularity: 0.00417291	Sterimol/B1: 2.37454	Sterimol/B2: 2.37545	Sterimol/B3: 2.57127
Sterimol/B4: 9.89028	Sterimol/L: 14.7119

Surface and Volume Properties
Accessible surface: 525.957	Positive charged surface: 307.575	Negative charged surface: 205.591	Volume: 270
Hydrophobic surface: 462.069	Hydrophilic surface: 63.888

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.