MMsINC Database Search


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MMsINC code: MMs01594581

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(Cn1nc(nn1)-c1ccccc1C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H15N5O/c1-12-6-2-3-7-13(12)18-20-22-23(21-18)11-17(24)15-10-19-16-9-5-4-8-14(15)16/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8802 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -4.7782	SlogP: 3.27912	Reactive groups: 0

Topological Properties
Globularity: 0.072727	Sterimol/B1: 2.14427	Sterimol/B2: 3.82319	Sterimol/B3: 5.1502
Sterimol/B4: 6.4994	Sterimol/L: 17.4935

Surface and Volume Properties
Accessible surface: 567.085	Positive charged surface: 301.306	Negative charged surface: 260.037	Volume: 300.25
Hydrophobic surface: 442.782	Hydrophilic surface: 124.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.