MMsINC Database Search


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MMsINC code: MMs00136961

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O(C)c1ccc(NC(=O)C2Nc3n(c4c(n3)cccc4)C(=O)C2)cc1

InChI:

InChI=1/C18H16N4O3/c1-25-12-8-6-11(7-9-12)19-17(24)14-10-16(23)22-15-5-3-2-4-13(15)20-18(22)21-14/h2-9,14H,10H2,1H3,(H,19,24)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1413 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -4.56167	SlogP: 2.508	Reactive groups: 0

Topological Properties
Globularity: 0.106859	Sterimol/B1: 3.0962	Sterimol/B2: 3.80525	Sterimol/B3: 4.15315
Sterimol/B4: 6.77933	Sterimol/L: 16.2113

Surface and Volume Properties
Accessible surface: 572.759	Positive charged surface: 357.763	Negative charged surface: 214.996	Volume: 305.5
Hydrophobic surface: 439.373	Hydrophilic surface: 133.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.