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MMsINC code: MMs02360336

Type: Ionized
Formula: C₁₆H₁₄N₅O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6998 kcal/mol

Physical Properties
Molecular Weight: 324.32 g/mol	logS: -1.83974	SlogP: -0.2566	Reactive groups: 0

Topological Properties
Globularity: 0.0668359	Sterimol/B1: 2.07209	Sterimol/B2: 2.83251	Sterimol/B3: 5.2805
Sterimol/B4: 5.53384	Sterimol/L: 17.9446

Surface and Volume Properties
Accessible surface: 551.382	Positive charged surface: 338.149	Negative charged surface: 213.233	Volume: 291.5
Hydrophobic surface: 269.853	Hydrophilic surface: 281.529

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02360335
NCID-ZINC01744609