MMsINC Database Search


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MMsINC code: MMs00134573

Type: Neutral
Formula: C₂₀H₁₆N₄O

SMILES:

O(C)c1cc2c(N=C(NN=C2c2ccccc2)c2cccnc2)cc1

InChI:

InChI=1/C20H16N4O/c1-25-16-9-10-18-17(12-16)19(14-6-3-2-4-7-14)23-24-20(22-18)15-8-5-11-21-13-15/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.595 kcal/mol

Physical Properties
Molecular Weight: 328.375 g/mol	logS: -4.67022	SlogP: 3.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0739622	Sterimol/B1: 2.13863	Sterimol/B2: 3.10034	Sterimol/B3: 3.93941
Sterimol/B4: 10.4295	Sterimol/L: 15.716

Surface and Volume Properties
Accessible surface: 581.093	Positive charged surface: 389.425	Negative charged surface: 191.669	Volume: 317.375
Hydrophobic surface: 510.741	Hydrophilic surface: 70.352

Pharmacophoric Properties
Hydrogen bond donors: 1	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.