MMsINC Database Search


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MMsINC code: MMs00520181

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C(=O)c1nc(C)c(nc1NC(=O)C)-c1c2c([nH]c1)cccc2)CC

InChI:

InChI=1/C18H18N4O3/c1-4-25-18(24)16-17(21-11(3)23)22-15(10(2)20-16)13-9-19-14-8-6-5-7-12(13)14/h5-9,19H,4H2,1-3H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.113 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -3.24964	SlogP: 3.06842	Reactive groups: 0

Topological Properties
Globularity: 0.0566434	Sterimol/B1: 3.00078	Sterimol/B2: 3.47669	Sterimol/B3: 4.10541
Sterimol/B4: 8.38844	Sterimol/L: 17.1531

Surface and Volume Properties
Accessible surface: 604.021	Positive charged surface: 385.127	Negative charged surface: 214.461	Volume: 316.75
Hydrophobic surface: 439.017	Hydrophilic surface: 165.004

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.