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MMsINC code: MMs02392265

Type: Neutral
Formula: C₁₆H₁₆N₆O₃

SMILES:

O=C1NC(=Nc2ncc(nc12)CCN(C)c1ccc(cc1)C(O)=O)N

InChI:

InChI=1/C16H16N6O3/c1-22(11-4-2-9(3-5-11)15(24)25)7-6-10-8-18-13-12(19-10)14(23)21-16(17)20-13/h2-5,8H,6-7H2,1H3,(H,24,25)(H3,17,18,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7944 kcal/mol

Physical Properties
Molecular Weight: 340.343 g/mol	logS: -1.96566	SlogP: 0.54327	Reactive groups: 0

Topological Properties
Globularity: 0.0301366	Sterimol/B1: 2.16144	Sterimol/B2: 2.53745	Sterimol/B3: 3.96136
Sterimol/B4: 8.7255	Sterimol/L: 17.8453

Surface and Volume Properties
Accessible surface: 578.149	Positive charged surface: 390.972	Negative charged surface: 187.178	Volume: 303
Hydrophobic surface: 267.053	Hydrophilic surface: 311.096

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs02392266
NCID-ZINC04628026