MMsINC Database Search


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MMsINC code: MMs01950427

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O=C\1N(C2CCCCC2)C(=O)NC(=O)/C/1=C/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18N4O3/c23-16-12(10-15-19-13-8-4-5-9-14(13)20-15)17(24)22(18(25)21-16)11-6-2-1-3-7-11/h4-5,8-11H,1-3,6-7H2,(H,19,20)(H,21,23,25)/b12-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3069 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -4.42777	SlogP: 2.3574	Reactive groups: 0

Topological Properties
Globularity: 0.0858933	Sterimol/B1: 2.97647	Sterimol/B2: 3.43772	Sterimol/B3: 3.91573
Sterimol/B4: 8.37991	Sterimol/L: 14.8382

Surface and Volume Properties
Accessible surface: 560.983	Positive charged surface: 362.847	Negative charged surface: 198.136	Volume: 305
Hydrophobic surface: 411.115	Hydrophilic surface: 149.868

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.