MMsINC Database Search


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MMsINC code: MMs02127075

Type: Neutral
Formula: C₁₃H₁₂N₄

SMILES:

n1cncc(C#N)c1Nc1cccc(C)c1C

InChI:

InChI=1/C13H12N4/c1-9-4-3-5-12(10(9)2)17-13-11(6-14)7-15-8-16-13/h3-5,7-8H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1959 kcal/mol

Physical Properties
Molecular Weight: 224.267 g/mol	logS: -3.20464	SlogP: 2.70872	Reactive groups: 0

Topological Properties
Globularity: 0.0336856	Sterimol/B1: 2.46904	Sterimol/B2: 3.03829	Sterimol/B3: 4.82873
Sterimol/B4: 5.15745	Sterimol/L: 13.0761

Surface and Volume Properties
Accessible surface: 446.2	Positive charged surface: 279.88	Negative charged surface: 166.32	Volume: 223.125
Hydrophobic surface: 313.53	Hydrophilic surface: 132.67

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.