MMsINC Database Search


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MMsINC code: MMs02222808

Type: Neutral
Formula: C₁₇H₁₆N₄O₂

SMILES:

O=C1c2c(cccc2)C(=O)C=C1Nc1cnc(nc1C)N(C)C

InChI:

InChI=1/C17H16N4O2/c1-10-14(9-18-17(19-10)21(2)3)20-13-8-15(22)11-6-4-5-7-12(11)16(13)23/h4-9,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5767 kcal/mol

Physical Properties
Molecular Weight: 308.341 g/mol	logS: -4.05111	SlogP: 2.22602	Reactive groups: 1

Topological Properties
Globularity: 0.0686196	Sterimol/B1: 2.10862	Sterimol/B2: 2.73549	Sterimol/B3: 4.78076
Sterimol/B4: 7.72302	Sterimol/L: 16.0703

Surface and Volume Properties
Accessible surface: 546.191	Positive charged surface: 381.073	Negative charged surface: 165.118	Volume: 292.5
Hydrophobic surface: 448.59	Hydrophilic surface: 97.601

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.