MMsINC Database Search


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MMsINC code: MMs00139968

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

Oc1nc(nc2c1cccc2)Nc1nc(c2c(n1)cc(cc2)C)C

InChI:

InChI=1/C18H15N5O/c1-10-7-8-12-11(2)19-17(21-15(12)9-10)23-18-20-14-6-4-3-5-13(14)16(24)22-18/h3-9H,1-2H3,(H2,19,20,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2645 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -6.44438	SlogP: 3.63904	Reactive groups: 0

Topological Properties
Globularity: 0.00502318	Sterimol/B1: 2.51626	Sterimol/B2: 2.62404	Sterimol/B3: 3.06533
Sterimol/B4: 6.07838	Sterimol/L: 17.8582

Surface and Volume Properties
Accessible surface: 554.458	Positive charged surface: 333.48	Negative charged surface: 210.358	Volume: 298.625
Hydrophobic surface: 410.489	Hydrophilic surface: 143.969

Pharmacophoric Properties
Hydrogen bond donors: 2	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.