MMsINC Database Search


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MMsINC code: MMs01458172

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1N(N=C(c2c1cccc2)C(=O)Nc1[nH]c2c(n1)cccc2)C(C)C

InChI:

InChI=1/C19H17N5O2/c1-11(2)24-18(26)13-8-4-3-7-12(13)16(23-24)17(25)22-19-20-14-9-5-6-10-15(14)21-19/h3-11H,1-2H3,(H2,20,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7786 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -5.75775	SlogP: 2.7699	Reactive groups: 0

Topological Properties
Globularity: 0.0267054	Sterimol/B1: 2.37459	Sterimol/B2: 2.51565	Sterimol/B3: 4.87335
Sterimol/B4: 9.54599	Sterimol/L: 16.2746

Surface and Volume Properties
Accessible surface: 588.144	Positive charged surface: 345.175	Negative charged surface: 242.969	Volume: 324.5
Hydrophobic surface: 425.321	Hydrophilic surface: 162.823

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.