MMsINC Database Search


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MMsINC code: MMs01623183

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(NC1CCCCC1)N\N=C(\C)/c1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C18H23N5O/c1-14(21-22-18(24)20-16-5-3-2-4-6-16)15-7-9-17(10-8-15)23-12-11-19-13-23/h7-13,16H,2-6H2,1H3,(H2,20,22,24)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3259 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -3.71086	SlogP: 3.2282	Reactive groups: 0

Topological Properties
Globularity: 0.0269886	Sterimol/B1: 1.97541	Sterimol/B2: 3.34302	Sterimol/B3: 3.60002
Sterimol/B4: 8.63789	Sterimol/L: 18.5959

Surface and Volume Properties
Accessible surface: 602.766	Positive charged surface: 405.857	Negative charged surface: 196.909	Volume: 324.875
Hydrophobic surface: 490.957	Hydrophilic surface: 111.809

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.