MMsINC Database Search


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MMsINC code: MMs00110764

Type: Neutral
Formula: C₁₆H₁₇N₅O₄

SMILES:

O(C)c1cc(N2CC(O)Cn3c4c(nc23)N(C)C(=O)NC4=O)ccc1

InChI:

InChI=1/C16H17N5O4/c1-19-13-12(14(23)18-16(19)24)21-8-10(22)7-20(15(21)17-13)9-4-3-5-11(6-9)25-2/h3-6,10,22H,7-8H2,1-2H3,(H,18,23,24)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7668 kcal/mol

Physical Properties
Molecular Weight: 343.343 g/mol	logS: -3.14401	SlogP: 0.9703	Reactive groups: 0

Topological Properties
Globularity: 0.0279115	Sterimol/B1: 2.27489	Sterimol/B2: 2.72548	Sterimol/B3: 3.24606
Sterimol/B4: 10.141	Sterimol/L: 13.8004

Surface and Volume Properties
Accessible surface: 549.972	Positive charged surface: 394.928	Negative charged surface: 155.043	Volume: 300.125
Hydrophobic surface: 345.035	Hydrophilic surface: 204.937

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.