MMsINC Database Search


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MMsINC code: MMs02224773

Type: Neutral
Formula: C₁₂H₁₀N₂O

SMILES:

O=C(Cc1ccncc1)c1cccnc1

InChI:

InChI=1/C12H10N2O/c15-12(11-2-1-5-14-9-11)8-10-3-6-13-7-4-10/h1-7,9H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9173 kcal/mol

Physical Properties
Molecular Weight: 198.225 g/mol	logS: -1.00288	SlogP: 1.90197	Reactive groups: 0

Topological Properties
Globularity: 0.0993584	Sterimol/B1: 2.7549	Sterimol/B2: 3.59449	Sterimol/B3: 3.64969
Sterimol/B4: 4.4636	Sterimol/L: 13.5

Surface and Volume Properties
Accessible surface: 403.423	Positive charged surface: 287.069	Negative charged surface: 116.355	Volume: 197
Hydrophobic surface: 344.242	Hydrophilic surface: 59.181

Pharmacophoric Properties
Hydrogen bond donors: 0	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.