MMsINC Database Search


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MMsINC code: MMs00285640

Type: Neutral
Formula: C₁₆H₁₄N₄

SMILES:

n1c(cc(nc1NN)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C16H14N4/c17-20-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H,17H2,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.323 kcal/mol

Physical Properties
Molecular Weight: 262.316 g/mol	logS: -5.38065	SlogP: 3.0962	Reactive groups: 0

Topological Properties
Globularity: 0.00138527	Sterimol/B1: 2.13393	Sterimol/B2: 2.15121	Sterimol/B3: 3.20029
Sterimol/B4: 8.64321	Sterimol/L: 14.8116

Surface and Volume Properties
Accessible surface: 509.669	Positive charged surface: 276.734	Negative charged surface: 221.865	Volume: 263.125
Hydrophobic surface: 377.571	Hydrophilic surface: 132.098

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.