MMsINC Database Search


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MMsINC code: MMs03430691

Type: Neutral
Formula: C₁₇H₁₉N₅O₂

SMILES:

O(C)c1ccc(OC)cc1CNc1cc2c(nc(nc2N)N)cc1

InChI:

InChI=1/C17H19N5O2/c1-23-12-4-6-15(24-2)10(7-12)9-20-11-3-5-14-13(8-11)16(18)22-17(19)21-14/h3-8,20H,9H2,1-2H3,(H4,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2134 kcal/mol

Physical Properties
Molecular Weight: 325.372 g/mol	logS: -4.1543	SlogP: 2.6899	Reactive groups: 0

Topological Properties
Globularity: 0.0939767	Sterimol/B1: 2.46146	Sterimol/B2: 4.16064	Sterimol/B3: 5.08471
Sterimol/B4: 7.94564	Sterimol/L: 18.1029

Surface and Volume Properties
Accessible surface: 592.617	Positive charged surface: 442.184	Negative charged surface: 145.426	Volume: 305.875
Hydrophobic surface: 378.464	Hydrophilic surface: 214.153

Pharmacophoric Properties
Hydrogen bond donors: 3	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.