MMsINC Database Search


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MMsINC code: MMs03536753

Type: Neutral
Formula: C₁₆H₁₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCC#N)NCc1ccccc1)C

InChI:

InChI=1/C16H16N6O2/c1-21-13-12(14(23)20-16(21)24)22(9-5-8-17)15(19-13)18-10-11-6-3-2-4-7-11/h2-4,6-7H,5,9-10H2,1H3,(H2,18,19,20,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.65299 kcal/mol

Physical Properties
Molecular Weight: 325.352 g/mol	logS: -3.19532	SlogP: 1.66038	Reactive groups: 0

Topological Properties
Globularity: 0.0688853	Sterimol/B1: 1.969	Sterimol/B2: 3.23464	Sterimol/B3: 4.00809
Sterimol/B4: 10.3985	Sterimol/L: 16.0849

Surface and Volume Properties
Accessible surface: 577.428	Positive charged surface: 381.951	Negative charged surface: 195.477	Volume: 301.75
Hydrophobic surface: 335.434	Hydrophilic surface: 241.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.