MMsINC Database Search


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MMsINC code: MMs01426183

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

O=C1c2ccc(nc2N(C=C1C(=O)Nc1[nH]c2c(n1)cccc2)CC)C

InChI:

InChI=1/C19H17N5O2/c1-3-24-10-13(16(25)12-9-8-11(2)20-17(12)24)18(26)23-19-21-14-6-4-5-7-15(14)22-19/h4-10H,3H2,1-2H3,(H2,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0336 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -4.75979	SlogP: 2.81152	Reactive groups: 1

Topological Properties
Globularity: 0.0106499	Sterimol/B1: 2.0692	Sterimol/B2: 2.38147	Sterimol/B3: 3.41903
Sterimol/B4: 7.84324	Sterimol/L: 18.8767

Surface and Volume Properties
Accessible surface: 596.158	Positive charged surface: 367.683	Negative charged surface: 228.476	Volume: 323.375
Hydrophobic surface: 434.522	Hydrophilic surface: 161.636

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.