MMsINC Database Search


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MMsINC code: MMs02828173

Type: Neutral
Formula: C₁₈H₁₆N₄

SMILES:

n1cnc2n(c3c(c2c1N)cccc3)C(C)c1ccccc1

InChI:

InChI=1/C18H16N4/c1-12(13-7-3-2-4-8-13)22-15-10-6-5-9-14(15)16-17(19)20-11-21-18(16)22/h2-12H,1H3,(H2,19,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.2805 kcal/mol

Physical Properties
Molecular Weight: 288.354 g/mol	logS: -5.68264	SlogP: 3.8715	Reactive groups: 0

Topological Properties
Globularity: 0.199268	Sterimol/B1: 2.21209	Sterimol/B2: 5.54755	Sterimol/B3: 5.77066
Sterimol/B4: 6.36784	Sterimol/L: 12.4902

Surface and Volume Properties
Accessible surface: 503.357	Positive charged surface: 304.126	Negative charged surface: 188.408	Volume: 285.5
Hydrophobic surface: 379.737	Hydrophilic surface: 123.62

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.