MMsINC Database Search


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MMsINC code: MMs00702899

Type: Neutral
Formula: C₁₃H₁₁N₂+

SMILES:

[NH2+]=CC1c2c(-c3ncccc13)cccc2

InChI:

InChI=1/C13H10N2/c14-8-12-9-4-1-2-5-10(9)13-11(12)6-3-7-15-13/h1-8,12,14H/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4389 kcal/mol

Physical Properties
Molecular Weight: 195.245 g/mol	logS: -2.76283	SlogP: 1.0238	Reactive groups: 0

Topological Properties
Globularity: 0.0578441	Sterimol/B1: 2.92212	Sterimol/B2: 3.00408	Sterimol/B3: 3.12041
Sterimol/B4: 7.12211	Sterimol/L: 11.8963

Surface and Volume Properties
Accessible surface: 405.3	Positive charged surface: 271.834	Negative charged surface: 128.621	Volume: 200
Hydrophobic surface: 314.674	Hydrophilic surface: 90.626

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

MMs00702901
CHEMBRIDGE-ZINC02132299