MMsINC Database Search


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MMsINC code: MMs02700806

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

[nH]1c2c(ncnc2NCc2ccc(cc2)C#N)c2c1cccc2

InChI:

InChI=1/C18H13N5/c19-9-12-5-7-13(8-6-12)10-20-18-17-16(21-11-22-18)14-3-1-2-4-15(14)23-17/h1-8,11,23H,10H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9863 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -4.61967	SlogP: 3.86128	Reactive groups: 0

Topological Properties
Globularity: 0.0425338	Sterimol/B1: 3.62781	Sterimol/B2: 3.63142	Sterimol/B3: 3.71616
Sterimol/B4: 6.75366	Sterimol/L: 18.0215

Surface and Volume Properties
Accessible surface: 556.973	Positive charged surface: 323.84	Negative charged surface: 227.29	Volume: 289.5
Hydrophobic surface: 374.518	Hydrophilic surface: 182.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.