MMsINC Database Search


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MMsINC code: MMs03453277

Type: Neutral
Formula: C₁₉H₁₇N₅O₂

SMILES:

o1cc(c2c1nc(nc2N)N)CNc1ccccc1Oc1ccccc1

InChI:

InChI=1/C19H17N5O2/c20-17-16-12(11-25-18(16)24-19(21)23-17)10-22-14-8-4-5-9-15(14)26-13-6-2-1-3-7-13/h1-9,11,22H,10H2,(H4,20,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2879 kcal/mol

Physical Properties
Molecular Weight: 347.378 g/mol	logS: -6.1994	SlogP: 4.058	Reactive groups: 0

Topological Properties
Globularity: 0.125342	Sterimol/B1: 2.097	Sterimol/B2: 4.25865	Sterimol/B3: 4.42103
Sterimol/B4: 8.69875	Sterimol/L: 15.9057

Surface and Volume Properties
Accessible surface: 604.37	Positive charged surface: 369.857	Negative charged surface: 229.852	Volume: 325.125
Hydrophobic surface: 392.597	Hydrophilic surface: 211.773

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.