MMsINC Database Search


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MMsINC code: MMs00129567

Type: Neutral
Formula: C₂₁H₁₈N₄O

SMILES:

O(CC)c1cc2c(N=C(NN=C2c2cccnc2)c2ccccc2)cc1

InChI:

InChI=1/C21H18N4O/c1-2-26-17-10-11-19-18(13-17)20(16-9-6-12-22-14-16)24-25-21(23-19)15-7-4-3-5-8-15/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)=136.678 kcal/mol

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

Topological Properties
Globularity: 0.0647213	Sterimol/B1: 2.43701	Sterimol/B2: 3.19963	Sterimol/B3: 3.9814
Sterimol/B4: 9.62885	Sterimol/L: 17.1396

Surface and Volume Properties
Accessible surface: 617.659	Positive charged surface: 401.999	Negative charged surface: 215.66	Volume: 336
Hydrophobic surface: 526.509	Hydrophilic surface: 91.15

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.