MMsINC Database Search


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MMsINC code: MMs00107060

Type: Neutral
Formula: C₁₄H₁₁N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)c1ccc(N)cc1

InChI:

InChI=1/C14H11N3O/c15-10-7-5-9(6-8-10)13-16-12-4-2-1-3-11(12)14(18)17-13/h1-8H,15H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4603 kcal/mol

Physical Properties
Molecular Weight: 237.262 g/mol	logS: -3.68023	SlogP: 2.0905	Reactive groups: 0

Topological Properties
Globularity: 4.18164e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10372	Sterimol/B3: 3.91728
Sterimol/B4: 5.0163	Sterimol/L: 14.9686

Surface and Volume Properties
Accessible surface: 445.862	Positive charged surface: 251.807	Negative charged surface: 194.055	Volume: 225.75
Hydrophobic surface: 310.621	Hydrophilic surface: 135.241

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