MMsINC Database Search


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MMsINC code: MMs01386223

Type: Neutral
Formula: C₁₈H₁₅N₅O₃

SMILES:

O(C(=O)c1nc2n(n1)C(=CC(=N2)C)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N5O3/c1-10-7-11(2)23-18(20-10)21-16(22-23)17(25)26-9-15(24)13-8-19-14-6-4-3-5-12(13)14/h3-8,19H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.781 kcal/mol

Physical Properties
Molecular Weight: 349.35 g/mol	logS: -4.2724	SlogP: 2.7659	Reactive groups: 0

Topological Properties
Globularity: 0.00391451	Sterimol/B1: 2.28824	Sterimol/B2: 2.38405	Sterimol/B3: 2.51245
Sterimol/B4: 7.20609	Sterimol/L: 19.3086

Surface and Volume Properties
Accessible surface: 614.302	Positive charged surface: 340.802	Negative charged surface: 268.214	Volume: 315.75
Hydrophobic surface: 409.589	Hydrophilic surface: 204.713

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.