MMsINC Database Search


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MMsINC code: MMs01795038

Type: Neutral
Formula: C₁₈H₁₉N₅O₃

SMILES:

O(C)c1cc2c3N=CN(CCCn4ccnc4)C(=O)c3[nH]c2cc1OC

InChI:

InChI=1/C18H19N5O3/c1-25-14-8-12-13(9-15(14)26-2)21-17-16(12)20-11-23(18(17)24)6-3-5-22-7-4-19-10-22/h4,7-11,21H,3,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4343 kcal/mol

Physical Properties
Molecular Weight: 353.382 g/mol	logS: -3.01966	SlogP: 2.8539	Reactive groups: 0

Topological Properties
Globularity: 0.0550575	Sterimol/B1: 2.04374	Sterimol/B2: 3.52158	Sterimol/B3: 4.55219
Sterimol/B4: 7.49574	Sterimol/L: 18.2495

Surface and Volume Properties
Accessible surface: 624.684	Positive charged surface: 482.03	Negative charged surface: 137.089	Volume: 328.125
Hydrophobic surface: 471.771	Hydrophilic surface: 152.913

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.