MMsINC Database Search


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MMsINC code: MMs03176751

Type: Neutral
Formula: C₁₅H₂₁N₃O₄

SMILES:

O1C(CO)C(O)C(O)C1n1c2cc(C)c(cc2nc1NC)C

InChI:

InChI=1/C15H21N3O4/c1-7-4-9-10(5-8(7)2)18(15(16-3)17-9)14-13(21)12(20)11(6-19)22-14/h4-5,11-14,19-21H,6H2,1-3H3,(H,16,17)/t11-,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6904 kcal/mol

Physical Properties
Molecular Weight: 307.35 g/mol	logS: -2.60922	SlogP: 0.40184	Reactive groups: 0

Topological Properties
Globularity: 0.0901468	Sterimol/B1: 4.03418	Sterimol/B2: 4.39289	Sterimol/B3: 4.96775
Sterimol/B4: 4.97315	Sterimol/L: 14.4269

Surface and Volume Properties
Accessible surface: 541.6	Positive charged surface: 402.216	Negative charged surface: 139.384	Volume: 287
Hydrophobic surface: 387.03	Hydrophilic surface: 154.57

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.