MMsINC Database Search


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MMsINC code: MMs02456847

Type: Neutral
Formula: C₁₆H₁₄N₅O₂+

SMILES:

O=C1N(C)C(=O)N(c2nc(-[n+]3cc4c(cccc4)cc3)[nH]c12)C

InChI:

InChI=1/C16H13N5O2/c1-19-13-12(14(22)20(2)16(19)23)17-15(18-13)21-8-7-10-5-3-4-6-11(10)9-21/h3-9H,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0336 kcal/mol

Physical Properties
Molecular Weight: 308.321 g/mol	logS: -3.70928	SlogP: 1.4814	Reactive groups: 0

Topological Properties
Globularity: 0.00503618	Sterimol/B1: 1.969	Sterimol/B2: 2.37413	Sterimol/B3: 2.51287
Sterimol/B4: 7.2142	Sterimol/L: 16.7054

Surface and Volume Properties
Accessible surface: 524.539	Positive charged surface: 360.507	Negative charged surface: 152.961	Volume: 279.375
Hydrophobic surface: 370.835	Hydrophilic surface: 153.704

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.