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MMsINC code: MMs00138369

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(Nc1cc(ccc1)-c1n2N=C(c3c(-c2nn1)cccc3)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6395 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -6.12596	SlogP: 3.1562	Reactive groups: 0

Topological Properties
Globularity: 0.00859561	Sterimol/B1: 2.5383	Sterimol/B2: 2.55122	Sterimol/B3: 2.77665
Sterimol/B4: 7.43225	Sterimol/L: 17.3552

Surface and Volume Properties
Accessible surface: 553.22	Positive charged surface: 312.24	Negative charged surface: 240.979	Volume: 298.75
Hydrophobic surface: 449.531	Hydrophilic surface: 103.689

Pharmacophoric Properties
Hydrogen bond donors: 1	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.