MMsINC Database Search


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MMsINC code: MMs01751557

Type: Neutral
Formula: C₁₈H₁₅N₅O₂

SMILES:

O=[N+]([O-])c1ccc(cc1)C1n2ncnc2NC(=C1)c1ccc(cc1)C

InChI:

InChI=1/C18H15N5O2/c1-12-2-4-13(5-3-12)16-10-17(22-18(21-16)19-11-20-22)14-6-8-15(9-7-14)23(24)25/h2-11,17H,1H3,(H,19,20,21)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.928 kcal/mol

Physical Properties
Molecular Weight: 333.351 g/mol	logS: -5.79575	SlogP: 3.64622	Reactive groups: 0

Topological Properties
Globularity: 0.103511	Sterimol/B1: 3.67106	Sterimol/B2: 4.03535	Sterimol/B3: 4.05871
Sterimol/B4: 7.96793	Sterimol/L: 16.075

Surface and Volume Properties
Accessible surface: 569.51	Positive charged surface: 295.126	Negative charged surface: 274.384	Volume: 305.25
Hydrophobic surface: 380.19	Hydrophilic surface: 189.32

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.