MMsINC Database Search


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MMsINC code: MMs02272676

Type: Neutral
Formula: C₁₅H₂₁N₅O₄

SMILES:

O1C(CCC1n1c2N=C(NC(=O)c2nc1)N)COC(=O)C(C)(C)C

InChI:

InChI=1/C15H21N5O4/c1-15(2,3)13(22)23-6-8-4-5-9(24-8)20-7-17-10-11(20)18-14(16)19-12(10)21/h7-9H,4-6H2,1-3H3,(H3,16,18,19,21)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3939 kcal/mol

Physical Properties
Molecular Weight: 335.364 g/mol	logS: -2.69766	SlogP: 0.9351	Reactive groups: 0

Topological Properties
Globularity: 0.0628725	Sterimol/B1: 2.76205	Sterimol/B2: 4.10727	Sterimol/B3: 4.58694
Sterimol/B4: 5.0762	Sterimol/L: 17.3681

Surface and Volume Properties
Accessible surface: 593.049	Positive charged surface: 418.175	Negative charged surface: 174.874	Volume: 305.625
Hydrophobic surface: 323.633	Hydrophilic surface: 269.416

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

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.