MMsINC Database Search


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MMsINC code: MMs00490845

Type: Neutral
Formula: C₂₀H₁₆N₄O₂

SMILES:

Oc1cc(O)ccc1\C=N\c1ccc(cc1)-c1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C20H16N4O2/c21-14-4-8-17-18(9-14)24-20(23-17)12-1-5-15(6-2-12)22-11-13-3-7-16(25)10-19(13)26/h1-11,25-26H,21H2,(H,23,24)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4329 kcal/mol

Physical Properties
Molecular Weight: 344.374 g/mol	logS: -5.41196	SlogP: 3.9739	Reactive groups: 0

Topological Properties
Globularity: 0.00972668	Sterimol/B1: 2.56318	Sterimol/B2: 2.82152	Sterimol/B3: 2.8947
Sterimol/B4: 5.50655	Sterimol/L: 21.5623

Surface and Volume Properties
Accessible surface: 608.016	Positive charged surface: 375.614	Negative charged surface: 232.402	Volume: 323.5
Hydrophobic surface: 411.343	Hydrophilic surface: 196.673

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.