MMsINC Database Search


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MMsINC code: MMs02232223

Type: Neutral
Formula: C₁₂H₁₂N₃+

SMILES:

[NH2+]=C(Nc1ccccc1)c1ncccc1

InChI:

InChI=1/C12H11N3/c13-12(11-8-4-5-9-14-11)15-10-6-2-1-3-7-10/h1-9H,(H2,13,15)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4041 kcal/mol

Physical Properties
Molecular Weight: 198.249 g/mol	logS: -2.42602	SlogP: 0.6994	Reactive groups: 0

Topological Properties
Globularity: 0.121603	Sterimol/B1: 3.05533	Sterimol/B2: 3.3498	Sterimol/B3: 3.74258
Sterimol/B4: 5.86201	Sterimol/L: 11.8181

Surface and Volume Properties
Accessible surface: 414.136	Positive charged surface: 269.469	Negative charged surface: 144.667	Volume: 204.125
Hydrophobic surface: 319.913	Hydrophilic surface: 94.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs02232224
NCID-ZINC01572516