MMsINC Database Search


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MMsINC code: MMs01358020

Type: Neutral
Formula: C₁₂H₁₅N₃

SMILES:

n1n(-c2cc(cc(c2)C)C)c(N)cc1C

InChI:

InChI=1/C12H15N3/c1-8-4-9(2)6-11(5-8)15-12(13)7-10(3)14-15/h4-7H,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2594 kcal/mol

Physical Properties
Molecular Weight: 201.273 g/mol	logS: -2.83216	SlogP: 2.37976	Reactive groups: 0

Topological Properties
Globularity: 0.0518594	Sterimol/B1: 2.38145	Sterimol/B2: 2.55827	Sterimol/B3: 3.55515
Sterimol/B4: 7.16289	Sterimol/L: 12.5467

Surface and Volume Properties
Accessible surface: 438.375	Positive charged surface: 267.328	Negative charged surface: 171.046	Volume: 211.5
Hydrophobic surface: 379.933	Hydrophilic surface: 58.442

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.