MMsINC Database Search


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MMsINC code: MMs00831908

Type: Neutral
Formula: C₁₈H₁₃N₅O

SMILES:

O(C)c1ccc(-n2c3nc4c(nc3c(C#N)c2N)cccc4)cc1

InChI:

InChI=1/C18H13N5O/c1-24-12-8-6-11(7-9-12)23-17(20)13(10-19)16-18(23)22-15-5-3-2-4-14(15)21-16/h2-9H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.374 kcal/mol

Physical Properties
Molecular Weight: 315.336 g/mol	logS: -4.80372	SlogP: 3.03618	Reactive groups: 0

Topological Properties
Globularity: 0.0490424	Sterimol/B1: 2.70689	Sterimol/B2: 3.41906	Sterimol/B3: 4.19719
Sterimol/B4: 9.02643	Sterimol/L: 15.8473

Surface and Volume Properties
Accessible surface: 558.995	Positive charged surface: 341.633	Negative charged surface: 217.362	Volume: 297
Hydrophobic surface: 388.346	Hydrophilic surface: 170.649

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.