MMsINC Database Search


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MMsINC code: MMs03189110

Type: Neutral
Formula: C₁₁H₁₀N₄

SMILES:

n1cc(N=Nc2ccc(N)cc2)ccc1

InChI:

InChI=1/C11H10N4/c12-9-3-5-10(6-4-9)14-15-11-2-1-7-13-8-11/h1-8H,12H2/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6387 kcal/mol

Physical Properties
Molecular Weight: 198.229 g/mol	logS: -1.74042	SlogP: 3.0792	Reactive groups: 0

Topological Properties
Globularity: 4.53178e-07	Sterimol/B1: 2.09815	Sterimol/B2: 2.10224	Sterimol/B3: 2.8698
Sterimol/B4: 4.77154	Sterimol/L: 14.7591

Surface and Volume Properties
Accessible surface: 420.182	Positive charged surface: 274.992	Negative charged surface: 145.191	Volume: 196.125
Hydrophobic surface: 344.411	Hydrophilic surface: 75.771

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.