MMsINC Database Search


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MMsINC code: MMs00068701

Type: Neutral
Formula: C₁₆H₁₇N₅O

SMILES:

Oc1n(-c2ccccc2C)c(nc1)Nc1nc(cc(n1)C)C

InChI:

InChI=1/C16H17N5O/c1-10-6-4-5-7-13(10)21-14(22)9-17-16(21)20-15-18-11(2)8-12(3)19-15/h4-9,22H,1-3H3,(H,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1161 kcal/mol

Physical Properties
Molecular Weight: 295.346 g/mol	logS: -4.17019	SlogP: 3.03676	Reactive groups: 0

Topological Properties
Globularity: 0.10532	Sterimol/B1: 2.19929	Sterimol/B2: 5.24407	Sterimol/B3: 5.4142
Sterimol/B4: 6.14458	Sterimol/L: 13.7267

Surface and Volume Properties
Accessible surface: 548.614	Positive charged surface: 361.074	Negative charged surface: 187.54	Volume: 289
Hydrophobic surface: 460.298	Hydrophilic surface: 88.316

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.