MMsINC Database Search


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MMsINC code: MMs03390322

Type: Neutral
Formula: C₁₆H₁₇N₆O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c([n+](c12)CCC#N)Nc1ccc(cc1)C)C

InChI:

InChI=1/C16H16N6O2/c1-10-4-6-11(7-5-10)18-15-19-13-12(22(15)9-3-8-17)14(23)20-16(24)21(13)2/h4-7H,3,9H2,1-2H3,(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)=8.79708 kcal/mol

Physical Properties
Molecular Weight: 325.352 g/mol	logS: -3.7252	SlogP: 1.8339	Reactive groups: 0

Topological Properties
Globularity: 0.0404255	Sterimol/B1: 2.69601	Sterimol/B2: 2.88753	Sterimol/B3: 5.25496
Sterimol/B4: 7.96169	Sterimol/L: 14.7436

Surface and Volume Properties
Accessible surface: 562.512	Positive charged surface: 368.155	Negative charged surface: 194.357	Volume: 298.625
Hydrophobic surface: 324.416	Hydrophilic surface: 238.096

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.