MMsINC Database Search


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MMsINC code: MMs00803841

Type: Neutral
Formula: C₁₇H₁₆N₄O

SMILES:

O=C(Nc1c(cccc1C)C)c1ncn(n1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.262 kcal/mol

Physical Properties
Molecular Weight: 292.342 g/mol	logS: -3.824	SlogP: 3.13644	Reactive groups: 0

Topological Properties
Globularity: 0.0398914	Sterimol/B1: 2.12692	Sterimol/B2: 2.16503	Sterimol/B3: 4.17843
Sterimol/B4: 6.73052	Sterimol/L: 17.4526

Surface and Volume Properties
Accessible surface: 538.261	Positive charged surface: 306.164	Negative charged surface: 232.097	Volume: 284.25
Hydrophobic surface: 474.673	Hydrophilic surface: 63.588

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.