MMsINC Database Search


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MMsINC code: MMs03698430

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

Oc1nc(nc2c1cccc2)\N=C(\N=C\C=C\c1ccccc1)/N

InChI:

InChI=1/C18H15N5O/c19-17(20-12-6-9-13-7-2-1-3-8-13)23-18-21-15-11-5-4-10-14(15)16(24)22-18/h1-12H,(H3,19,21,22,23,24)/b9-6+,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5767 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -5.54532	SlogP: 3.0658	Reactive groups: 0

Topological Properties
Globularity: 0.00203704	Sterimol/B1: 2.30849	Sterimol/B2: 2.49041	Sterimol/B3: 2.65102
Sterimol/B4: 8.59139	Sterimol/L: 18.1

Surface and Volume Properties
Accessible surface: 576.083	Positive charged surface: 327.075	Negative charged surface: 243.35	Volume: 303
Hydrophobic surface: 387.3	Hydrophilic surface: 188.783

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.