MMsINC Database Search


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MMsINC code: MMs00137679

Type: Neutral
Formula: C₁₄H₁₄N₃+

SMILES:

[nH+]1c2c(n(C)c1Nc1ccccc1)cccc2

InChI:

InChI=1/C14H13N3/c1-17-13-10-6-5-9-12(13)16-14(17)15-11-7-3-2-4-8-11/h2-10H,1H3,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3389 kcal/mol

Physical Properties
Molecular Weight: 224.287 g/mol	logS: -3.89626	SlogP: 3.0952	Reactive groups: 0

Topological Properties
Globularity: 0.0410526	Sterimol/B1: 2.04824	Sterimol/B2: 2.54691	Sterimol/B3: 3.15612
Sterimol/B4: 7.16012	Sterimol/L: 14.1453

Surface and Volume Properties
Accessible surface: 454.507	Positive charged surface: 298.08	Negative charged surface: 156.428	Volume: 231
Hydrophobic surface: 381.027	Hydrophilic surface: 73.48

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

MMs00137680
ASINEX-ZINC00512993