MMsINC Database Search


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MMsINC code: MMs02420856

Type: Neutral
Formula: C₁₄H₁₂N₄O

SMILES:

OC(CN=[N+]=[N-])c1cc2[nH]c3c(c2cc1)cccc3

InChI:

InChI=1/C14H12N4O/c15-18-16-8-14(19)9-5-6-11-10-3-1-2-4-12(10)17-13(11)7-9/h1-7,14,17,19H,8H2/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6883 kcal/mol

Physical Properties
Molecular Weight: 252.277 g/mol	logS: -3.4586	SlogP: 3.7603	Reactive groups: 1

Topological Properties
Globularity: 0.0324814	Sterimol/B1: 2.86317	Sterimol/B2: 2.93877	Sterimol/B3: 3.5655
Sterimol/B4: 5.03049	Sterimol/L: 16.4123

Surface and Volume Properties
Accessible surface: 476.417	Positive charged surface: 225.878	Negative charged surface: 239.682	Volume: 237
Hydrophobic surface: 324.89	Hydrophilic surface: 151.527

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