MMsINC Database Search


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MMsINC code: MMs02175375

Type: Neutral
Formula: C₉H₁₂N₃+

SMILES:

[NH3+]Cc1nn(c2c1cccc2)C

InChI:

InChI=1/C9H11N3/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1257 kcal/mol

Physical Properties
Molecular Weight: 162.216 g/mol	logS: -1.35506	SlogP: 0.9408	Reactive groups: 0

Topological Properties
Globularity: 0.0370989	Sterimol/B1: 2.05354	Sterimol/B2: 2.54785	Sterimol/B3: 2.62594
Sterimol/B4: 7.3123	Sterimol/L: 11.3043

Surface and Volume Properties
Accessible surface: 372.136	Positive charged surface: 278.517	Negative charged surface: 87.8276	Volume: 168.5
Hydrophobic surface: 285.426	Hydrophilic surface: 86.71

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

MMs02175376
MAYBRIDGE-ZINC05177580