MMsINC Database Search


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MMsINC code: MMs01256861

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O(CC(=O)NC(=O)NC1CCCCC1)c1ncnc2c1cccc2

InChI:

InChI=1/C17H20N4O3/c22-15(21-17(23)20-12-6-2-1-3-7-12)10-24-16-13-8-4-5-9-14(13)18-11-19-16/h4-5,8-9,11-12H,1-3,6-7,10H2,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9834 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -4.3683	SlogP: 2.1671	Reactive groups: 0

Topological Properties
Globularity: 0.0205536	Sterimol/B1: 2.55023	Sterimol/B2: 2.94621	Sterimol/B3: 3.63164
Sterimol/B4: 7.29904	Sterimol/L: 19.6555

Surface and Volume Properties
Accessible surface: 599.665	Positive charged surface: 419.378	Negative charged surface: 174.752	Volume: 309.375
Hydrophobic surface: 431.601	Hydrophilic surface: 168.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.