MMsINC Database Search


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MMsINC code: MMs02629618

Type: Neutral
Formula: C₁₄H₁₈N₆O₃

SMILES:

O=C(Nc1nc(nc2n(cnc12)C(=O)CC)NC(=O)CC)CC

InChI:

InChI=1/C14H18N6O3/c1-4-8(21)16-12-11-13(20(7-15-11)10(23)6-3)19-14(18-12)17-9(22)5-2/h7H,4-6H2,1-3H3,(H2,16,17,18,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.9788 kcal/mol

Physical Properties
Molecular Weight: 318.337 g/mol	logS: -3.69783	SlogP: 1.5735	Reactive groups: 0

Topological Properties
Globularity: 0.0150385	Sterimol/B1: 2.37576	Sterimol/B2: 2.37616	Sterimol/B3: 2.50375
Sterimol/B4: 9.09086	Sterimol/L: 16.0941

Surface and Volume Properties
Accessible surface: 574.108	Positive charged surface: 435.389	Negative charged surface: 138.719	Volume: 293.125
Hydrophobic surface: 349.74	Hydrophilic surface: 224.368

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.