MMsINC Database Search


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MMsINC code: MMs02738406

Type: Neutral
Formula: C₁₁H₁₀N₄O

SMILES:

O=C(Nc1ccncc1)Nc1ccncc1

InChI:

InChI=1/C11H10N4O/c16-11(14-9-1-5-12-6-2-9)15-10-3-7-13-8-4-10/h1-8H,(H2,12,13,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2372 kcal/mol

Physical Properties
Molecular Weight: 214.228 g/mol	logS: -0.73577	SlogP: 2.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0148179	Sterimol/B1: 2.35936	Sterimol/B2: 2.57359	Sterimol/B3: 2.63116
Sterimol/B4: 5.2776	Sterimol/L: 14.1189

Surface and Volume Properties
Accessible surface: 418.66	Positive charged surface: 311.811	Negative charged surface: 106.849	Volume: 198.875
Hydrophobic surface: 325.977	Hydrophilic surface: 92.683

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.