MMsINC Database Search


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MMsINC code: MMs02751881

Type: Neutral
Formula: C₂₃H₁₇N₅O

SMILES:

O=C(N\N=C\c1c2c(cc3c1cccc3)cccc2)Cn1nnc2c1cccc2

InChI:

InChI=1/C23H17N5O/c29-23(15-28-22-12-6-5-11-21(22)25-27-28)26-24-14-20-18-9-3-1-7-16(18)13-17-8-2-4-10-19(17)20/h1-14H,15H2,(H,26,29)/b24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.101 kcal/mol

Physical Properties
Molecular Weight: 379.423 g/mol	logS: -6.98614	SlogP: 4.1544	Reactive groups: 0

Topological Properties
Globularity: 0.0403184	Sterimol/B1: 2.55371	Sterimol/B2: 4.00118	Sterimol/B3: 4.72281
Sterimol/B4: 9.12997	Sterimol/L: 18.5479

Surface and Volume Properties
Accessible surface: 654.625	Positive charged surface: 326.993	Negative charged surface: 305.49	Volume: 361.5
Hydrophobic surface: 528.666	Hydrophilic surface: 125.959

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.