MMsINC Database Search


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MMsINC code: MMs00548152

Type: Neutral
Formula: C₁₁H₁₅N₃+2

SMILES:

[nH+]1ccn(c1C)-c1ccc(cc1)C[NH3+]

InChI:

InChI=1/C11H13N3/c1-9-13-6-7-14(9)11-4-2-10(8-12)3-5-11/h2-7H,8,12H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9461 kcal/mol

Physical Properties
Molecular Weight: 189.262 g/mol	logS: -1.3154	SlogP: 0.60812	Reactive groups: 0

Topological Properties
Globularity: 0.0502171	Sterimol/B1: 2.06621	Sterimol/B2: 2.40691	Sterimol/B3: 3.29007
Sterimol/B4: 5.96254	Sterimol/L: 13.1327

Surface and Volume Properties
Accessible surface: 418.052	Positive charged surface: 338.079	Negative charged surface: 79.9729	Volume: 202.125
Hydrophobic surface: 250.365	Hydrophilic surface: 167.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

MMs00548154
CHEMBLOCK-ZINC04343561