MMsINC Database Search


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MMsINC code: MMs02114376

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1n(CCc2cc(N)ccc2)c(cc1C)C

InChI:

InChI=1/C13H17N3/c1-10-8-11(2)16(15-10)7-6-12-4-3-5-13(14)9-12/h3-5,8-9H,6-7,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5042 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -1.89196	SlogP: 2.59121	Reactive groups: 0

Topological Properties
Globularity: 0.0293199	Sterimol/B1: 2.41735	Sterimol/B2: 2.67703	Sterimol/B3: 2.8551
Sterimol/B4: 6.42507	Sterimol/L: 14.2822

Surface and Volume Properties
Accessible surface: 470.784	Positive charged surface: 307.013	Negative charged surface: 163.77	Volume: 230.5
Hydrophobic surface: 388.567	Hydrophilic surface: 82.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.