MMsINC Database Search


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MMsINC code: MMs02360335

Type: Neutral
Formula: C₁₆H₁₅N₅O₃

SMILES:

O=C1NC(N)=Cc2ncc(nc12)CN(C)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C16H15N5O3/c1-21(11-4-2-9(3-5-11)16(23)24)8-10-7-18-12-6-13(17)20-15(22)14(12)19-10/h2-7H,8H2,1H3,(H,23,24)(H3,17,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.246 kcal/mol

Physical Properties
Molecular Weight: 325.328 g/mol	logS: -1.57929	SlogP: 1.0781	Reactive groups: 0

Topological Properties
Globularity: 0.0831367	Sterimol/B1: 2.32602	Sterimol/B2: 3.18338	Sterimol/B3: 4.25504
Sterimol/B4: 7.6948	Sterimol/L: 16.1216

Surface and Volume Properties
Accessible surface: 548.244	Positive charged surface: 367.367	Negative charged surface: 180.878	Volume: 290.75
Hydrophobic surface: 258.916	Hydrophilic surface: 289.328

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs02360336
NCID-ZINC01744609