MMsINC Database Search


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MMsINC code: MMs03106924

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

n1cnc(-n2ccnc2)cc1-c1ccc(N(C)C)cc1

InChI:

InChI=1/C15H15N5/c1-19(2)13-5-3-12(4-6-13)14-9-15(18-10-17-14)20-8-7-16-11-20/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9782 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -3.24368	SlogP: 2.3953	Reactive groups: 0

Topological Properties
Globularity: 0.00544036	Sterimol/B1: 2.37563	Sterimol/B2: 2.51629	Sterimol/B3: 4.6184
Sterimol/B4: 4.74239	Sterimol/L: 16.8557

Surface and Volume Properties
Accessible surface: 501.536	Positive charged surface: 370.482	Negative charged surface: 125.518	Volume: 264
Hydrophobic surface: 400.664	Hydrophilic surface: 100.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.