MMsINC Database Search


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MMsINC code: MMs03263658

Type: Neutral
Formula: C₁₄H₁₅N₃

SMILES:

N(=Nc1ccccc1C)c1ccc(N)cc1C

InChI:

InChI=1/C14H15N3/c1-10-5-3-4-6-13(10)16-17-14-8-7-12(15)9-11(14)2/h3-9H,15H2,1-2H3/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1569 kcal/mol

Physical Properties
Molecular Weight: 225.295 g/mol	logS: -3.3195	SlogP: 4.30104	Reactive groups: 0

Topological Properties
Globularity: 0.00810088	Sterimol/B1: 2.03692	Sterimol/B2: 2.51237	Sterimol/B3: 2.51273
Sterimol/B4: 6.96638	Sterimol/L: 14.723

Surface and Volume Properties
Accessible surface: 470.576	Positive charged surface: 279.568	Negative charged surface: 191.007	Volume: 236.5
Hydrophobic surface: 409.836	Hydrophilic surface: 60.74

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.