MMsINC Database Search


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MMsINC code: MMs03099959

Type: Neutral
Formula: C₁₀H₁₅N₃

SMILES:

n1ccccc1N1CC(NCC1)C

InChI:

InChI=1/C10H15N3/c1-9-8-13(7-6-11-9)10-4-2-3-5-12-10/h2-5,9,11H,6-8H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.04 kcal/mol

Physical Properties
Molecular Weight: 177.251 g/mol	logS: -0.6084	SlogP: 0.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0679112	Sterimol/B1: 2.6271	Sterimol/B2: 2.86263	Sterimol/B3: 3.06273
Sterimol/B4: 5.77774	Sterimol/L: 12.2213

Surface and Volume Properties
Accessible surface: 389.494	Positive charged surface: 302.759	Negative charged surface: 86.7351	Volume: 186.25
Hydrophobic surface: 326.572	Hydrophilic surface: 62.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03099960
PUBCHEM-ZINC04204037