MMsINC Database Search


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MMsINC code: MMs02210032

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(N\N=C(\C)/c1nc2c(n1C)cccc2)c1ccccc1

InChI:

InChI=1/C17H16N4O/c1-12(19-20-17(22)13-8-4-3-5-9-13)16-18-14-10-6-7-11-15(14)21(16)2/h3-11H,1-2H3,(H,20,22)/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2005 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.98984	SlogP: 3.0865	Reactive groups: 0

Topological Properties
Globularity: 0.00424887	Sterimol/B1: 2.10798	Sterimol/B2: 2.50388	Sterimol/B3: 2.5124
Sterimol/B4: 6.50367	Sterimol/L: 18.2911

Surface and Volume Properties
Accessible surface: 546.155	Positive charged surface: 318.752	Negative charged surface: 227.403	Volume: 289.75
Hydrophobic surface: 477.674	Hydrophilic surface: 68.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.