MMsINC Database Search


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MMsINC code: MMs02255559

Type: Neutral
Formula: C₁₀H₁₇N₃

SMILES:

n1ccc(cc1NCCN(C)C)C

InChI:

InChI=1/C10H17N3/c1-9-4-5-11-10(8-9)12-6-7-13(2)3/h4-5,8H,6-7H2,1-3H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6236 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: -0.60627	SlogP: 1.36352	Reactive groups: 0

Topological Properties
Globularity: 0.0410827	Sterimol/B1: 2.05093	Sterimol/B2: 2.63778	Sterimol/B3: 3.46753
Sterimol/B4: 6.05003	Sterimol/L: 13.4521

Surface and Volume Properties
Accessible surface: 429.795	Positive charged surface: 354.584	Negative charged surface: 75.211	Volume: 198
Hydrophobic surface: 379.61	Hydrophilic surface: 50.185

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02255561
NCID-ZINC01602786