MMsINC Database Search


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MMsINC code: MMs02670506

Type: Neutral
Formula: C₁₆H₁₇N₄O+

SMILES:

O=C(N)c1ccc[n+](c1)Cc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C16H16N4O/c1-10-6-13-14(7-11(10)2)19-15(18-13)9-20-5-3-4-12(8-20)16(17)21/h3-8H,9H2,1-2H3,(H2-,17,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6765 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.21574	SlogP: 1.88084	Reactive groups: 0

Topological Properties
Globularity: 0.129575	Sterimol/B1: 2.88814	Sterimol/B2: 3.54027	Sterimol/B3: 5.3763
Sterimol/B4: 5.53229	Sterimol/L: 15.0943

Surface and Volume Properties
Accessible surface: 531.115	Positive charged surface: 350.559	Negative charged surface: 180.556	Volume: 275.75
Hydrophobic surface: 355.131	Hydrophilic surface: 175.984

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