MMsINC Database Search


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MMsINC code: MMs00974470

Type: Neutral
Formula: C₁₂H₁₃N₃

SMILES:

n1cccc(N)c1NCc1ccccc1

InChI:

InChI=1/C12H13N3/c13-11-7-4-8-14-12(11)15-9-10-5-2-1-3-6-10/h1-8H,9,13H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3082 kcal/mol

Physical Properties
Molecular Weight: 199.257 g/mol	logS: -1.72324	SlogP: 2.5423	Reactive groups: 0

Topological Properties
Globularity: 0.0870943	Sterimol/B1: 3.61713	Sterimol/B2: 3.61909	Sterimol/B3: 3.97385
Sterimol/B4: 4.47619	Sterimol/L: 14.0599

Surface and Volume Properties
Accessible surface: 430.072	Positive charged surface: 286.133	Negative charged surface: 143.939	Volume: 206.75
Hydrophobic surface: 350.048	Hydrophilic surface: 80.024

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

MMs00974471
CHEMDIV-ZINC04961492