MMsINC Database Search


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MMsINC code: MMs01791340

Type: Neutral
Formula: C₁₆H₁₉N₆O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(NC=[N+](C)C)c(cc3nc12)C)C

InChI:

InChI=1/C16H18N6O2/c1-9-6-11-12(7-10(9)17-8-20(2)3)19-14-13(18-11)15(23)22(5)16(24)21(14)4/h6-8H,1-5H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5642 kcal/mol

Physical Properties
Molecular Weight: 327.368 g/mol	logS: -1.71253	SlogP: 1.29232	Reactive groups: 0

Topological Properties
Globularity: 0.0110563	Sterimol/B1: 2.36361	Sterimol/B2: 2.56686	Sterimol/B3: 2.92498
Sterimol/B4: 8.15766	Sterimol/L: 17.059

Surface and Volume Properties
Accessible surface: 571.937	Positive charged surface: 454.593	Negative charged surface: 117.343	Volume: 305.625
Hydrophobic surface: 384.752	Hydrophilic surface: 187.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.