MMsINC Database Search


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MMsINC code: MMs02617929

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

O1c2cc(ccc2OC1)-c1nc2c(n1C)ccnc2

InChI:

InChI=1/C14H11N3O2/c1-17-11-4-5-15-7-10(11)16-14(17)9-2-3-12-13(6-9)19-8-18-12/h2-7H,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4048 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -3.08121	SlogP: 2.7232	Reactive groups: 0

Topological Properties
Globularity: 0.019424	Sterimol/B1: 1.99589	Sterimol/B2: 2.12045	Sterimol/B3: 2.91782
Sterimol/B4: 6.84789	Sterimol/L: 15.2939

Surface and Volume Properties
Accessible surface: 453.212	Positive charged surface: 326.36	Negative charged surface: 126.851	Volume: 232.25
Hydrophobic surface: 361.783	Hydrophilic surface: 91.429

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.