MMsINC Database Search


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MMsINC code: MMs02277091

Type: Neutral
Formula: C₁₁H₈N₄

SMILES:

n1c2c(cccc2)c(N)c2nccnc12

InChI:

InChI=1/C11H8N4/c12-9-7-3-1-2-4-8(7)15-11-10(9)13-5-6-14-11/h1-6H,(H2,12,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7357 kcal/mol

Physical Properties
Molecular Weight: 196.213 g/mol	logS: -2.70312	SlogP: 1.7602	Reactive groups: 0

Topological Properties
Globularity: 8.78501e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09901	Sterimol/B3: 4.07253
Sterimol/B4: 4.6498	Sterimol/L: 11.9679

Surface and Volume Properties
Accessible surface: 373.459	Positive charged surface: 245.28	Negative charged surface: 122.643	Volume: 183.75
Hydrophobic surface: 259.969	Hydrophilic surface: 113.49

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.