MMsINC Database Search


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MMsINC code: MMs01042226

Type: Neutral
Formula: C₁₆H₁₇N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3cc(NC(=O)CC)c(cc3nc12)C)C

InChI:

InChI=1/C16H17N5O3/c1-5-12(22)17-9-7-11-10(6-8(9)2)18-13-14(19-11)20(3)16(24)21(4)15(13)23/h6-7H,5H2,1-4H3,(H,17,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8691 kcal/mol

Physical Properties
Molecular Weight: 327.344 g/mol	logS: -2.06099	SlogP: 1.92852	Reactive groups: 0

Topological Properties
Globularity: 0.0149511	Sterimol/B1: 2.51173	Sterimol/B2: 2.54833	Sterimol/B3: 3.05988
Sterimol/B4: 8.02153	Sterimol/L: 16.7129

Surface and Volume Properties
Accessible surface: 567.961	Positive charged surface: 409.296	Negative charged surface: 158.665	Volume: 295.75
Hydrophobic surface: 386.136	Hydrophilic surface: 181.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.