MMsINC Database Search


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MMsINC code: MMs00072402

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CC(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H17N5O3/c1-19-14-13(15(23)20(2)16(19)24)21(10-18-14)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)=3.29174 kcal/mol

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

Topological Properties
Globularity: 0.0340505	Sterimol/B1: 2.56378	Sterimol/B2: 3.78487	Sterimol/B3: 3.95272
Sterimol/B4: 6.23576	Sterimol/L: 17.7074

Surface and Volume Properties
Accessible surface: 577.495	Positive charged surface: 413.891	Negative charged surface: 163.604	Volume: 302.625
Hydrophobic surface: 444.944	Hydrophilic surface: 132.551

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.