MMsINC Database Search


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MMsINC code: MMs02669877

Type: Neutral
Formula: C₁₈H₁₉N₅

SMILES:

n1cnc(NCc2ccccc2)c(N)c1NCc1ccccc1

InChI:

InChI=1/C18H19N5/c19-16-17(20-11-14-7-3-1-4-8-14)22-13-23-18(16)21-12-15-9-5-2-6-10-15/h1-10,13H,11-12,19H2,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1402 kcal/mol

Physical Properties
Molecular Weight: 305.385 g/mol	logS: -3.75986	SlogP: 3.8158	Reactive groups: 0

Topological Properties
Globularity: 0.0538139	Sterimol/B1: 2.169	Sterimol/B2: 3.61751	Sterimol/B3: 3.6183
Sterimol/B4: 7.12646	Sterimol/L: 18.6107

Surface and Volume Properties
Accessible surface: 598.414	Positive charged surface: 394.236	Negative charged surface: 204.177	Volume: 310.375
Hydrophobic surface: 463.696	Hydrophilic surface: 134.718

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