MMsINC Database Search


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MMsINC code: MMs00290985

Type: Neutral
Formula: C₁₈H₁₄N₄O

SMILES:

Oc1c2c(cccc2)c(N=Nc2nc3c(n2C)cccc3)cc1

InChI:

InChI=1/C18H14N4O/c1-22-16-9-5-4-8-15(16)19-18(22)21-20-14-10-11-17(23)13-7-3-2-6-12(13)14/h2-11,23H,1H3/b21-20+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5715 kcal/mol

Physical Properties
Molecular Weight: 302.337 g/mol	logS: -5.70906	SlogP: 5.2067	Reactive groups: 0

Topological Properties
Globularity: 0.00346431	Sterimol/B1: 2.1578	Sterimol/B2: 2.24985	Sterimol/B3: 2.50898
Sterimol/B4: 7.84801	Sterimol/L: 16.5493

Surface and Volume Properties
Accessible surface: 549.615	Positive charged surface: 320.816	Negative charged surface: 217.588	Volume: 290
Hydrophobic surface: 470.952	Hydrophilic surface: 78.663

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.