MMsINC Database Search


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MMsINC code: MMs01750531

Type: Neutral
Formula: C₁₈H₁₅N₅O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3C)C)c1ccncc1

InChI:

InChI=1/C18H15N5O/c1-11-4-3-5-13-10-14-16(22-23(2)17(14)20-15(11)13)21-18(24)12-6-8-19-9-7-12/h3-10H,1-2H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3281 kcal/mol

Physical Properties
Molecular Weight: 317.352 g/mol	logS: -4.57079	SlogP: 3.43642	Reactive groups: 0

Topological Properties
Globularity: 0.00466528	Sterimol/B1: 2.10289	Sterimol/B2: 2.51195	Sterimol/B3: 5.15297
Sterimol/B4: 6.0293	Sterimol/L: 17.2887

Surface and Volume Properties
Accessible surface: 567.393	Positive charged surface: 378.034	Negative charged surface: 178.352	Volume: 301.625
Hydrophobic surface: 482.661	Hydrophilic surface: 84.732

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.