MMsINC Database Search


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MMsINC code: MMs03077125

Type: Neutral
Formula: C₁₉H₁₈N₆O

SMILES:

O(C)c1c2c(cccc2)c(cc1)CNc1cc2c(nc(nc2N)N)nc1

InChI:

InChI=1/C19H18N6O/c1-26-16-7-6-11(13-4-2-3-5-14(13)16)9-22-12-8-15-17(20)24-19(21)25-18(15)23-10-12/h2-8,10,22H,9H2,1H3,(H4,20,21,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7114 kcal/mol

Physical Properties
Molecular Weight: 346.394 g/mol	logS: -5.96072	SlogP: 3.2295	Reactive groups: 0

Topological Properties
Globularity: 0.0792106	Sterimol/B1: 2.34061	Sterimol/B2: 3.85181	Sterimol/B3: 4.81604
Sterimol/B4: 7.32183	Sterimol/L: 18.932

Surface and Volume Properties
Accessible surface: 605.495	Positive charged surface: 409.484	Negative charged surface: 180.622	Volume: 324.125
Hydrophobic surface: 375.605	Hydrophilic surface: 229.89

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.