MMsINC Database Search


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MMsINC code: MMs02656723

Type: Neutral
Formula: C₁₁H₁₁N₃

SMILES:

n1cccnc1N(C)c1ccccc1

InChI:

InChI=1/C11H11N3/c1-14(10-6-3-2-4-7-10)11-12-8-5-9-13-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7861 kcal/mol

Physical Properties
Molecular Weight: 185.23 g/mol	logS: -2.64075	SlogP: 2.2445	Reactive groups: 0

Topological Properties
Globularity: 0.116558	Sterimol/B1: 2.06845	Sterimol/B2: 2.78858	Sterimol/B3: 3.89576
Sterimol/B4: 6.74226	Sterimol/L: 12.0498

Surface and Volume Properties
Accessible surface: 402.324	Positive charged surface: 297.64	Negative charged surface: 104.684	Volume: 192
Hydrophobic surface: 386.275	Hydrophilic surface: 16.049

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.