MMsINC Database Search


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MMsINC code: MMs00396333

Type: Neutral
Formula: C₁₅H₁₅N₅

SMILES:

[nH]1cc(c2c1cccc2)\C=N/Nc1nc(cc(n1)C)C

InChI:

InChI=1/C15H15N5/c1-10-7-11(2)19-15(18-10)20-17-9-12-8-16-14-6-4-3-5-13(12)14/h3-9,16H,1-2H3,(H,18,19,20)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8884 kcal/mol

Physical Properties
Molecular Weight: 265.32 g/mol	logS: -3.42819	SlogP: 3.02074	Reactive groups: 0

Topological Properties
Globularity: 0.0178979	Sterimol/B1: 2.21348	Sterimol/B2: 2.61092	Sterimol/B3: 2.941
Sterimol/B4: 7.0091	Sterimol/L: 16.0308

Surface and Volume Properties
Accessible surface: 523.862	Positive charged surface: 323.826	Negative charged surface: 195.191	Volume: 262.875
Hydrophobic surface: 407.036	Hydrophilic surface: 116.826

Pharmacophoric Properties
Hydrogen bond donors: 2	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.