MMsINC Database Search


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MMsINC code: MMs03470822

Type: Neutral
Formula: C₁₅H₂₀N₄O₃

SMILES:

O1C(CO)C(O)CC1n1c2nccc(NC3CCC3)c2nc1

InChI:

InChI=1/C15H20N4O3/c20-7-12-11(21)6-13(22-12)19-8-17-14-10(4-5-16-15(14)19)18-9-2-1-3-9/h4-5,8-9,11-13,20-21H,1-3,6-7H2,(H,16,18)/t11-,12+,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2853 kcal/mol

Physical Properties
Molecular Weight: 304.35 g/mol	logS: -2.19702	SlogP: 1.1319	Reactive groups: 0

Topological Properties
Globularity: 0.0497454	Sterimol/B1: 2.76898	Sterimol/B2: 3.29509	Sterimol/B3: 4.0184
Sterimol/B4: 5.92818	Sterimol/L: 16.4695

Surface and Volume Properties
Accessible surface: 554.873	Positive charged surface: 307.583	Negative charged surface: 85.0603	Volume: 286.25
Hydrophobic surface: 400.065	Hydrophilic surface: 154.808

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.