MMsINC Database Search


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MMsINC code: MMs00587205

Type: Neutral
Formula: C₁₈H₁₃N₅

SMILES:

n1c2c(nc3c1cccc3)n(-c1ccccc1C)c(N)c2C#N

InChI:

InChI=1/C18H13N5/c1-11-6-2-5-9-15(11)23-17(20)12(10-19)16-18(23)22-14-8-4-3-7-13(14)21-16/h2-9H,20H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.159 kcal/mol

Physical Properties
Molecular Weight: 299.337 g/mol	logS: -4.91381	SlogP: 3.336	Reactive groups: 0

Topological Properties
Globularity: 0.132853	Sterimol/B1: 2.20372	Sterimol/B2: 4.22998	Sterimol/B3: 6.24184
Sterimol/B4: 7.37892	Sterimol/L: 14.0959

Surface and Volume Properties
Accessible surface: 528.802	Positive charged surface: 295.567	Negative charged surface: 233.235	Volume: 287.25
Hydrophobic surface: 370.427	Hydrophilic surface: 158.375

Pharmacophoric Properties
Hydrogen bond donors: 1	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.