MMsINC Database Search


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MMsINC code: MMs02203123

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O(C)c1ccc(N=Nc2c(nn(c2O)-c2ccccc2)C)cc1

InChI:

InChI=1/C17H16N4O2/c1-12-16(19-18-13-8-10-15(23-2)11-9-13)17(22)21(20-12)14-6-4-3-5-7-14/h3-11,22H,1-2H3/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.068 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -3.74467	SlogP: 4.31032	Reactive groups: 0

Topological Properties
Globularity: 0.0136578	Sterimol/B1: 2.2319	Sterimol/B2: 2.53142	Sterimol/B3: 2.99866
Sterimol/B4: 8.12286	Sterimol/L: 18.97

Surface and Volume Properties
Accessible surface: 574.858	Positive charged surface: 352.214	Negative charged surface: 222.644	Volume: 297.625
Hydrophobic surface: 521.606	Hydrophilic surface: 53.252

Pharmacophoric Properties
Hydrogen bond donors: 1	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.