MMsINC Database Search


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MMsINC code: MMs02791340

Type: Neutral
Formula: C₁₄H₁₅N₃O

SMILES:

O=C(NN)c1ccc(cc1)-c1ccccc1NC

InChI:

InChI=1/C14H15N3O/c1-16-13-5-3-2-4-12(13)10-6-8-11(9-7-10)14(18)17-15/h2-9,16H,15H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.567 kcal/mol

Physical Properties
Molecular Weight: 241.294 g/mol	logS: -3.83977	SlogP: 1.9988	Reactive groups: 0

Topological Properties
Globularity: 0.045118	Sterimol/B1: 2.32526	Sterimol/B2: 2.35736	Sterimol/B3: 3.41303
Sterimol/B4: 7.24091	Sterimol/L: 15.0981

Surface and Volume Properties
Accessible surface: 474.8	Positive charged surface: 299.524	Negative charged surface: 171.383	Volume: 239.875
Hydrophobic surface: 339.123	Hydrophilic surface: 135.677

Pharmacophoric Properties
Hydrogen bond donors: 3	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.