MMsINC Database Search


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MMsINC code: MMs00274258

Type: Neutral
Formula: C₁₀H₁₇N₃

SMILES:

n1cc(ccc1)CNCCN(C)C

InChI:

InChI=1/C10H17N3/c1-13(2)7-6-12-9-10-4-3-5-11-8-10/h3-5,8,12H,6-7,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9876 kcal/mol

Physical Properties
Molecular Weight: 179.267 g/mol	logS: 0.23487	SlogP: 0.9992	Reactive groups: 0

Topological Properties
Globularity: 0.0643839	Sterimol/B1: 2.53667	Sterimol/B2: 2.58386	Sterimol/B3: 3.81497
Sterimol/B4: 4.68177	Sterimol/L: 14.4885

Surface and Volume Properties
Accessible surface: 428.079	Positive charged surface: 367.133	Negative charged surface: 60.9464	Volume: 200.25
Hydrophobic surface: 388.57	Hydrophilic surface: 39.509

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00274259
ASINEX-ZINC02518419