MMsINC Database Search


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MMsINC code: MMs02794722

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

n1cnc(N2CCCC2)cc1-c1ccccc1

InChI:

InChI=1/C14H15N3/c1-2-6-12(7-3-1)13-10-14(16-11-15-13)17-8-4-5-9-17/h1-3,6-7,10-11H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0248 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.47397	SlogP: 2.7438	Reactive groups: 0

Topological Properties
Globularity: 0.030291	Sterimol/B1: 2.8302	Sterimol/B2: 3.24496	Sterimol/B3: 3.35396
Sterimol/B4: 6.03213	Sterimol/L: 14.5694

Surface and Volume Properties
Accessible surface: 457.064	Positive charged surface: 316.386	Negative charged surface: 135.142	Volume: 231.5
Hydrophobic surface: 379.493	Hydrophilic surface: 77.571

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.