MMsINC Database Search


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MMsINC code: MMs00045177

Type: Neutral
Formula: C₁₀H₁₂N₃+

SMILES:

[NH3+]Cc1ccc(-n2nccc2)cc1

InChI:

InChI=1/C10H11N3/c11-8-9-2-4-10(5-3-9)13-7-1-6-12-13/h1-7H,8,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.7006 kcal/mol

Physical Properties
Molecular Weight: 174.227 g/mol	logS: -1.17932	SlogP: 0.8806	Reactive groups: 0

Topological Properties
Globularity: 0.0336773	Sterimol/B1: 2.55642	Sterimol/B2: 2.76571	Sterimol/B3: 3.20072
Sterimol/B4: 4.12464	Sterimol/L: 13.2632

Surface and Volume Properties
Accessible surface: 391.071	Positive charged surface: 262.593	Negative charged surface: 128.478	Volume: 181.375
Hydrophobic surface: 276.681	Hydrophilic surface: 114.39

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

MMs00045178
APOLLO-ZINC00158886