MMsINC Database Search


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MMsINC code: MMs01946280

Type: Neutral
Formula: C₁₈H₁₇N₅O₂

SMILES:

O=C(C)c1cnn(c1C)-c1ncnc(Nc2cc(ccc2)C(=O)C)c1

InChI:

InChI=1/C18H17N5O2/c1-11-16(13(3)25)9-21-23(11)18-8-17(19-10-20-18)22-15-6-4-5-14(7-15)12(2)24/h4-10H,1-3H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2935 kcal/mol

Physical Properties
Molecular Weight: 335.367 g/mol	logS: -3.62242	SlogP: 3.11952	Reactive groups: 0

Topological Properties
Globularity: 0.0272557	Sterimol/B1: 2.42394	Sterimol/B2: 2.53579	Sterimol/B3: 4.27385
Sterimol/B4: 6.44693	Sterimol/L: 18.5813

Surface and Volume Properties
Accessible surface: 593.251	Positive charged surface: 363.672	Negative charged surface: 229.579	Volume: 314.25
Hydrophobic surface: 432.035	Hydrophilic surface: 161.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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.