MMsINC Database Search


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MMsINC code: MMs01881147

Type: Neutral
Formula: C₁₅H₁₃N₅

SMILES:

[nH]1c2c(c3c1cccc3)cnc(\N=C\N(C)C)c2C#N

InChI:

InChI=1/C15H13N5/c1-20(2)9-18-15-11(7-16)14-12(8-17-15)10-5-3-4-6-13(10)19-14/h3-6,8-9,19H,1-2H3/b18-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6444 kcal/mol

Physical Properties
Molecular Weight: 263.304 g/mol	logS: -3.01266	SlogP: 2.80918	Reactive groups: 0

Topological Properties
Globularity: 0.00571001	Sterimol/B1: 2.37595	Sterimol/B2: 2.51315	Sterimol/B3: 4.43953
Sterimol/B4: 5.2281	Sterimol/L: 16.4067

Surface and Volume Properties
Accessible surface: 507.491	Positive charged surface: 351.457	Negative charged surface: 143.814	Volume: 259.875
Hydrophobic surface: 391.568	Hydrophilic surface: 115.923

Pharmacophoric Properties
Hydrogen bond donors: 1	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.