MMsINC Database Search


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MMsINC code: MMs03493159

Type: Neutral
Formula: C₁₈H₁₇N₅O

SMILES:

O=C(N\N=C\C=C/c1ccccc1)c1[nH]nc(c1)-c1n(ccc1)C

InChI:

InChI=1/C18H17N5O/c1-23-12-6-10-17(23)15-13-16(21-20-15)18(24)22-19-11-5-9-14-7-3-2-4-8-14/h2-13H,1H3,(H,20,21)(H,22,24)/b9-5-,19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.907 kcal/mol

Physical Properties
Molecular Weight: 319.368 g/mol	logS: -3.33414	SlogP: 3.2034	Reactive groups: 0

Topological Properties
Globularity: 0.00974018	Sterimol/B1: 2.74441	Sterimol/B2: 2.88845	Sterimol/B3: 3.23901
Sterimol/B4: 6.45958	Sterimol/L: 19.0843

Surface and Volume Properties
Accessible surface: 603.838	Positive charged surface: 339.233	Negative charged surface: 264.605	Volume: 310.75
Hydrophobic surface: 443.237	Hydrophilic surface: 160.601

Pharmacophoric Properties
Hydrogen bond donors: 3	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.