MMsINC Database Search


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MMsINC code: MMs03431346

Type: Neutral
Formula: C₁₇H₁₈N₅O₂+

SMILES:

O(C)c1ccc(OC)cc1C1[n+]2c3c([nH]c2NC(=N1)N)cccc3

InChI:

InChI=1/C17H17N5O2/c1-23-10-7-8-14(24-2)11(9-10)15-20-16(18)21-17-19-12-5-3-4-6-13(12)22(15)17/h3-9,15H,1-2H3,(H3,18,19,20,21)/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-27.0151 kcal/mol

Physical Properties
Molecular Weight: 324.364 g/mol	logS: -4.41824	SlogP: 1.8552	Reactive groups: 0

Topological Properties
Globularity: 0.20919	Sterimol/B1: 3.39864	Sterimol/B2: 5.07792	Sterimol/B3: 5.51205
Sterimol/B4: 6.53878	Sterimol/L: 13.3059

Surface and Volume Properties
Accessible surface: 538.921	Positive charged surface: 411.759	Negative charged surface: 127.162	Volume: 301
Hydrophobic surface: 377.943	Hydrophilic surface: 160.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 3
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.