MMsINC Database Search


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MMsINC code: MMs02700333

Type: Neutral
Formula: C₁₉H₁₅N₅O

SMILES:

O(C)c1cc2c3ncnc(NCc4ccc(cc4)C#N)c3[nH]c2cc1

InChI:

InChI=1/C19H15N5O/c1-25-14-6-7-16-15(8-14)17-18(24-16)19(23-11-22-17)21-10-13-4-2-12(9-20)3-5-13/h2-8,11,24H,10H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0292 kcal/mol

Physical Properties
Molecular Weight: 329.363 g/mol	logS: -4.67005	SlogP: 3.86988	Reactive groups: 0

Topological Properties
Globularity: 0.0318165	Sterimol/B1: 3.62817	Sterimol/B2: 3.63113	Sterimol/B3: 3.84955
Sterimol/B4: 7.32323	Sterimol/L: 19.929

Surface and Volume Properties
Accessible surface: 599.443	Positive charged surface: 384.416	Negative charged surface: 208.368	Volume: 315.125
Hydrophobic surface: 406.062	Hydrophilic surface: 193.381

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.