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MMsINC code: MMs02909735

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2n(cnc12)CC(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H17N5O3/c1-19-14-13(15(23)20(2)16(19)24)18-10-21(14)9-12(22)17-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9375 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -2.6288	SlogP: 1.3741	Reactive groups: 0

Topological Properties
Globularity: 0.0389194	Sterimol/B1: 2.56916	Sterimol/B2: 2.78849	Sterimol/B3: 4.1418
Sterimol/B4: 6.70485	Sterimol/L: 17.6119

Surface and Volume Properties
Accessible surface: 565.18	Positive charged surface: 383.68	Negative charged surface: 181.499	Volume: 298.5
Hydrophobic surface: 427.835	Hydrophilic surface: 137.345

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.