MMsINC Database Search


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MMsINC code: MMs01737166

Type: Neutral
Formula: C₁₈H₁₆N₄O₃

SMILES:

O(C)c1cc2c3N=CN(Cc4ncccc4)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C18H16N4O3/c1-24-14-7-12-13(8-15(14)25-2)21-17-16(12)20-10-22(18(17)23)9-11-5-3-4-6-19-11/h3-8,10,21H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9519 kcal/mol

Physical Properties
Molecular Weight: 336.351 g/mol	logS: -3.188	SlogP: 3.1623	Reactive groups: 0

Topological Properties
Globularity: 0.0692901	Sterimol/B1: 2.0715	Sterimol/B2: 3.83977	Sterimol/B3: 4.16778
Sterimol/B4: 7.48396	Sterimol/L: 16.353

Surface and Volume Properties
Accessible surface: 586.864	Positive charged surface: 429.677	Negative charged surface: 150.648	Volume: 309.375
Hydrophobic surface: 458.456	Hydrophilic surface: 128.408

Pharmacophoric Properties
Hydrogen bond donors: 1	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.