MMsINC Database Search


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MMsINC code: MMs00128817

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(CC)c1cc2c(N=C(NN=C2c2ccncc2)c2ccccc2)cc1

InChI:

InChI=1/C21H18N4O/c1-2-26-17-8-9-19-18(14-17)20(15-10-12-22-13-11-15)24-25-21(23-19)16-6-4-3-5-7-16/h3-14H,2H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.996 kcal/mol

Physical Properties
Molecular Weight: 342.402 g/mol	logS: -4.99743	SlogP: 3.9142	Reactive groups: 0

Topological Properties
Globularity: 0.0637588	Sterimol/B1: 2.55656	Sterimol/B2: 3.14097	Sterimol/B3: 4.21008
Sterimol/B4: 9.56157	Sterimol/L: 17.1787

Surface and Volume Properties
Accessible surface: 618.647	Positive charged surface: 406.265	Negative charged surface: 212.382	Volume: 335
Hydrophobic surface: 528.04	Hydrophilic surface: 90.607

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.