MMsINC Database Search


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MMsINC code: MMs01693747

Type: Neutral
Formula: C₁₈H₁₈N₄O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NNC(=O)c1cc2nc[nH]c2cc1

InChI:

InChI=1/C18H18N4O3/c1-11(2)25-14-6-3-12(4-7-14)17(23)21-22-18(24)13-5-8-15-16(9-13)20-10-19-15/h3-11H,1-2H3,(H,19,20)(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2425 kcal/mol

Physical Properties
Molecular Weight: 338.367 g/mol	logS: -4.7079	SlogP: 2.4249	Reactive groups: 0

Topological Properties
Globularity: 0.00966704	Sterimol/B1: 2.20921	Sterimol/B2: 3.23414	Sterimol/B3: 4.28305
Sterimol/B4: 4.79948	Sterimol/L: 21.6307

Surface and Volume Properties
Accessible surface: 602.548	Positive charged surface: 365.253	Negative charged surface: 237.296	Volume: 314.75
Hydrophobic surface: 406.273	Hydrophilic surface: 196.275

Pharmacophoric Properties
Hydrogen bond donors: 4	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.