MMsINC Database Search


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MMsINC code: MMs02232805

Type: Neutral
Formula: C₁₃H₁₇N₃

SMILES:

n1c2c(cccc2)c(N(C)C)cc1N(C)C

InChI:

InChI=1/C13H17N3/c1-15(2)12-9-13(16(3)4)14-11-8-6-5-7-10(11)12/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.079 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.1395	SlogP: 2.3668	Reactive groups: 0

Topological Properties
Globularity: 0.101668	Sterimol/B1: 2.38637	Sterimol/B2: 2.38966	Sterimol/B3: 4.76472
Sterimol/B4: 8.12312	Sterimol/L: 11.9011

Surface and Volume Properties
Accessible surface: 454.27	Positive charged surface: 372.278	Negative charged surface: 78.0556	Volume: 229.375
Hydrophobic surface: 432.138	Hydrophilic surface: 22.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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.